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• Acetretin butyl ester
IUPAC Name: butyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate | CAS Registry Number: 54757-45-8
Synonyms: (2E,4E,6E,8E)-9-(4-METHOXY-2,3,6-TRIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-2,4,6,8-TETRAENOIC ACID BUTYL ESTER, CTK5A2529, CTK8J1876, (2E,4E,6E,8E)-Butyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate, ANW-73015, AG-F-90902, (2E,4E,6E,8E)-9-(4-METHOXY-2,3,6-TRIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-2,4,6,8-TETRAENOIC ACID BUTYL ESTER;(2E,4E,6E,8E)-9-(4-METHOXY-2,3,6-TRIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-2,4,6,8-TETRAENOIC ACID BUTYL ESTER;Acitretinbutylester;forAcitretin, 2,4,6,8-Nonatetraenoicacid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, butyl ester

Molecular Formula: C25H34O3Molecular Weight: 382.535660 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: UZNLIQTXVFPNBK-UHFFFAOYSA-N

• Adenine
IUPAC Name: 7H-purin-6-amine | CAS Registry Number: 73-24-5
Synonyms: adenine, 6-Aminopurine, Adenin, Adeninimine, 1H-Purin-6-amine, Vitamin B4, Leuco-4, 2-aminopurine, Purine, 6-amino-, 9H-Purin-6-amine, Leucon, 6-Amino-1H-purine, 6-Amino-3H-purine, 6-Amino-7H-purine, 6-Amino-9H-purine, adenine-ring, Pedatisectine B, Adenine [JAN], 1jys, 1nli

Molecular Formula: C5H5N5Molecular Weight: 135.126700 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 5

InChIKey: GFFGJBXGBJISGV-UHFFFAOYSA-N

• Adenine Phosphate
IUPAC Name: phosphoric acid;7H-purin-6-amine | CAS Registry Number: 70700-30-0
Synonyms: Adenine phosphate, 52175-10-7, 6-Aminopurine phosphate, 7H-Purin-6-amine phosphate, 1H-Purin-6-amine, phosphate, EINECS 257-702-7, PubChem9684, SureCN283728, SureCN283729, AC1L550T, MolPort-003-984-187, MolPort-006-108-180, phosphoric acid; 7H-purin-6-amine, 6-amino-1H-purine; phosphoric acid, AKOS015895413, AKOS015961504, AKOS016008799, AC-5490, AM83910, RP17554

Molecular Formula: C5H8N5O4PMolecular Weight: 233.121882 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 8

InChIKey: CCHNOBQMQBSRHQ-UHFFFAOYSA-N

• Adenine Sulfate
IUPAC Name: 7H-purin-6-amine; sulfuric acid | CAS Registry Number: 321-30-2
Synonyms: Adeninium sulfate, Diadenine sulphate, Adenine hemisulfate, ADENINE SULFATE, Adeninsulfat [German], Adenine sulfate salt, Adenine sulfate (2:1), Adenine hemisulfate salt, Adenine, sulfate (2:1), 6-AMINOPURINE SULFATE, A2545_SIGMA, A3159_SIGMA, A9126_SIGMA, 6-Aminopurine hemisulfate salt, EINECS 206-286-5, 1H-Purin-6-amine, sulfate (2:1), LS-15084, ST5298853, 98537-53-2

Molecular Formula: C10H12N10O4SMolecular Weight: 368.331880 [g/mol]
H-Bond Donor: 6H-Bond Acceptor: 14

InChIKey: LQXHSCOPYJCOMD-UHFFFAOYSA-N

• Agomelatine
IUPAC Name: N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide | CAS Registry Number: 138112-76-2
Synonyms: Valdoxan, Thymanax, Agomelatine [INN], Valdoxan (TN), Agomelatine (INN), AGO-178, AGO178, C15H17NO2, AGO 178, CID82148, PDSP1_001305, PDSP1_001784, PDSP2_001289, PDSP2_001767, LS-9830, S20098, N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide, N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide, S 20098, S-20098

Molecular Formula: C15H17NO2Molecular Weight: 243.300980 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N

• Ailamode
IUPAC Name: N-[7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide | CAS Registry Number: 123663-49-0
Synonyms: Iguratimod, Careram, Colvet, Kolbet, Iguratimod [INN], Iguratimod (JAN/INN), CID124246, NCGC00181783-01, T-614, T 614, D01146, 3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one, Methanesulfonamide, N-(3-(formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl)-

Molecular Formula: C17H14N2O6SMolecular Weight: 374.367860 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N

• ALLE)-3-METHYL-5-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2,4-PENTADIENYLIDENE] TRIPHENYL PHOSPHORANE (CAS: 71987-74-1)
• Alpha-(4-Chlorophenyl)pyridine-2-Methanol
IUPAC Name: (4-chlorophenyl)-pyridin-2-ylmethanol | CAS Registry Number: 27652-89-7
Synonyms: Oprea1_370014, NSC47970, CID97719, NSC31264, EINECS 248-592-1, DAH1680636, alpha-(4-Chlorophenyl)pyridine-2-methanol

Molecular Formula: C12H10ClNOMolecular Weight: 219.666900 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: ZFUPOFQRQNJDNS-UHFFFAOYSA-N

• Ambroxol hydrochloride
IUPAC Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol hydrochloride | CAS Registry Number: 23828-92-4
Synonyms: Mucosolvan, Mucoangin, Hustless, Lasolvan, Lazolvan, Mucolear, Ponophen, Ambroxol lozenge, Mucosolvan-L, Mucosal-L, Hustless (TN), Prestwick_717, NA 872 hydrochloride, Ambroxol hydrochloride (JAN), MLS001333105, MLS001333106, MLS002153788, A9797_SIGMA, SPECTRUM1503080, EINECS 245-899-2

Molecular Formula: C13H19Br2ClN2OMolecular Weight: 414.563760 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 3

InChIKey: QNVKOSLOVOTXKF-UHFFFAOYSA-N

• Amfonelic acid
IUPAC Name: 1-ethyl-4-oxo-7-(phenylmethyl)-1,8-naphthyridine-3-carboxylic acid | CAS Registry Number: 15180-02-6
Synonyms: Amfonelinsaeure, Acidum amfonelicum, Amfonelic acid (USAN), Lopac-D-044, Acidum amfonelicum (INN), Acide amfonelique [INN-French], Acido anfonelico [INN-Spanish], Acidum amfonelicum [INN-Latin], Lopac0_000416, Win 25978, Amfonelic acid [USAN:BAN:INN], CID2137, NSC 100638, NCGC00015298-01, LS-95958, EU-0100416, D02897, 1,8-Naphthyridine-3-carboxylic acid, 1-ethyl-1,4-dihydro-4-oxo-7-(phenylmethyl)-, 7-Benzyl-1-ethyl-1,4-dihydro-4-oxo-1,8-naphthyridin-3-carbonsaeure, 7-Benzyl-1-ethyl-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid

Molecular Formula: C18H16N2O3Molecular Weight: 308.331240 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: WHHHJDGNBVQNAU-UHFFFAOYSA-N

• Amisulpride
IUPAC Name: 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide | CAS Registry Number: 71675-85-9
Synonyms: amisulpride, Solian, Deniban, Aminosultopride, Amisulpiride, Socian, Amisulpride [INN], Deniban (TN), Amisulpride (INN), Solian (TN), Amisulpridum [INN-Latin], Amisulprida [INN-Spanish], MLS000758258, MLS000759450, MLS001424039, A2729_SIGMA, DAN 2163, C17H27N3O4S, EINECS 275-831-7, CID2159

Molecular Formula: C17H27N3O4SMolecular Weight: 369.478980 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N

• Amoxapine
IUPAC Name: 8-chloro-6-piperazin-1-ylbenzo[b][1,5]benzoxazepine | CAS Registry Number: 14028-44-5
Synonyms: amoxapine, Asendin, Amoxepine, Demolox, Moxadil, Amoxan, Desmethylloxapin, Desmethylloxapine, Prestwick_503, Asendin (TN), Amoxapinum [INN-Latin], Amoxapina [INN-Spanish], Spectrum_000446, Lopac-A-129, Prestwick0_000102, Prestwick1_000102, Prestwick2_000102, Prestwick3_000102, Spectrum2_001245, Spectrum3_001067

Molecular Formula: C17H16ClN3OMolecular Weight: 313.781440 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: QWGDMFLQWFTERH-UHFFFAOYSA-N

• Atomoxetine HCL
IUPAC Name: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride | CAS Registry Number: 82248-59-7
Synonyms: Strattera, Atomoxetine hydrochloride, Strattera (TN), TOMOXETINE HYDROCHLORIDE, Ambap5639, C17H21NO.HCl, (R)-Tomoxetine hydrochloride, MLS001401377, MLS002153176, Atomoxetine hydrochloride [USAN], (R)-(-)-Tomoxetine hydrochloride, LY-139602 [(+)-isomer], Atomoxetine hydrochloride (JAN/USAN), tomoxetine hydrochloride, (-)-isomer, CPD000469177, LY139603, SAM001246626, SMR000469177, LS-177676, LY 139603

Molecular Formula: C17H22ClNOMolecular Weight: 291.815680 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N

• Azathioprine
IUPAC Name: 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine | CAS Registry Number: 446-86-6
Synonyms: azathioprine, Azothioprine, Azathioprin, Azatioprin, Imuran, Rorasul, Azamun, Azanin, Ccucol, Imurek, Imurel, Muran, Cytostatics, Immuran, Azasan, azatiopr in, Azamun [Czech], Azathioprine sodium, Imuran (TN), Prestwick_41

Molecular Formula: C9H7N7O2SMolecular Weight: 277.262580 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N

• Benserazide Hydrochloride
IUPAC Name: 2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide hydrochloride | CAS Registry Number: 14919-77-8
Synonyms: BENSERAZIDE HYDROCHLORIDE, Benzerazide hydrochloride, Madopa (Hoffmann-LaRoche), CCRIS 5092, MLS000028424, MLS001148252, B7283_SIGMA, C10H15N3O5.HCl, SPECTRUM1500137, EINECS 238-991-9, Benserazide hydrochloride (JP15), CID26964, Ro 4-4602/001, NCGC00093698-01, NCGC00093698-02, NCGC00093698-03, NCGC00093698-04, NCGC00093698-05, SMR000058421, LS-145026

Molecular Formula: C10H16ClN3O5Molecular Weight: 293.704140 [g/mol]
H-Bond Donor: 8H-Bond Acceptor: 7

InChIKey: ULFCBIUXQQYDEI-UHFFFAOYSA-N

• Benzyl [1-[4-[[(4-Fluorobenzyl)Amino]Carbonyl]-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl]-1-Methylethyl]Carbamate
IUPAC Name: benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate | CAS Registry Number: 518048-02-7
Synonyms: Benzyl [1-[4-[[(4-fluorobenzyl)amino]carbonyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl]-1-methylethyl]carbamate, SureCN1150738, CTK4J4886, MolPort-003-986-919, ANW-61411, ZINC21299545, AKOS015896656, AG-F-75779, RL03908, AK-43466, AB1008535, TL8003425, FT-0662779, I06-2337, N-[1-[4-[[[(4-Fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]-1-methylethyl]-carbamic Acid Phenylmethyl Ester, N-[1-[4-[[[(4-FLUOROPHENYL)METHYL]AMINO]CARBONYL]-1,6-DIHYDRO-5-HYDROXY-1-METHYL-6-OXO-PYRIMIDIN-2-YL]-1-METHYLETHYL]-CARBAMIC ACID BENZYL ESTER

Molecular Formula: C24H25FN4O5Molecular Weight: 468.477503 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: YSQDMQRPJOGQNV-UHFFFAOYSA-N

• BEPOTASTINE BESILATE
IUPAC Name: 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid | CAS Registry Number: 190786-43-7
Synonyms: Bepotastine, Betotastine, UNII-HYD2U48IAS, CHEBI:71204, Tau 284, 4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid, 125602-71-3, bepotastina, bepotastinum, (+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid, Bepotastine [INN], PubChem19186, AC1L4UXM, SureCN29459, Bepotastine (USAN/INN), HYD2U48IAS, AC1Q3N5B, 1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-, CHEMBL1201758, Ambap125602-71-3

Molecular Formula: C21H25ClN2O3Molecular Weight: 388.887800 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: YWGDOWXRIALTES-NRFANRHFSA-N

• Beta-Cyclodextrin Methyl Ethers
Synonyms: Dimethyl beta-cyclodextrin, Dimethyl-beta-cyclodextrin, beta-Cyclodextrin, methyl ethers, CID122143, heptakis(2,6-O-dimethyl)beta-cyclodextrin, Heptakis-2,6-di-O-methyl-beta-cyclodextrin, LS-55951, Heptakis(2,6-di-O-methyl)-beta-cyclodextrin, beta-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-tetradeca-O-methyl-, 51166-71-3, beta-Cyclodextrin, 2(sup A),2(sup B),2(sup C),2(sup D),2(sup E),2(sup F),2(sup G),6(sup A),6(sup B),6(sup C),6(sup D),6(sup E),6(sup F),6(sup G)-tetradeca-O-methyl-

Molecular Formula: C56H98O35Molecular Weight: 1331.356320 [g/mol]
H-Bond Donor: 7H-Bond Acceptor: 35

InChIKey: QGKBSGBYSPTPKJ-UHFFFAOYSA-N

• Chemical Intermediates
• Chlorflurecol
IUPAC Name: 2-chloro-9-hydroxyfluorene-9-carboxylic acid | CAS Registry Number: 2464-37-1
Synonyms: Chlorflurenol, Chloroflurenol, Caswell No. 192A, Chlorflurecol [BSI:ISO], Chloroflurenol [ISO-French], CME 73170P, CF 125, 45721_RIEDEL, EINECS 219-565-1, IT 3299, EPA Pesticide Chemical Code 292200, NSC 102385, CID17169, BRN 3344166, NSC102385, 9H-Fluorene-9-carboxylic acid, 2-chloro-9-hydroxy-, NCGC00164303-01, LS-69207, 2-CHLORO-9-HYDROXYFLUORENE-9-CARBOXYLIC ACID, Methyl 2-chloro-9-hydroxyfluorene-9-carboxylate

Molecular Formula: C14H9ClO3Molecular Weight: 260.672460 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: SVOAUHHKPGKPQK-UHFFFAOYSA-N

• Chloroiodomethane
IUPAC Name: chloro(iodo)methane | CAS Registry Number: 593-71-5
Synonyms: CHLOROIODOMETHANE, Methane, chloroiodo-, QMABlXaIh@, 242861_ALDRICH, 24920_FLUKA, CID11644, EINECS 209-804-8, OR30688, 3S109956, S14-0715

Molecular Formula: CH2ClIMolecular Weight: 176.384050 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 0

InChIKey: PJGJQVRXEUVAFT-UHFFFAOYSA-N

• Cinacalcet
IUPAC Name: N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine | CAS Registry Number: 226256-56-0
Synonyms: Cinacalcet [INN], Cinacalcet (USAN), UNII-UAZ6V7728S, nchembio.2007.55-comp29, AMG073, CHEBI:48390, HSDB 7318, AMG 073, 364782-34-3 (Hydrochloride), CID156419, DB01012, NCGC00181002-01, LS-187374, TL8001899, D03504, N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine, N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine, (R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine, (R)-N-(1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine, N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine

Molecular Formula: C22H22F3NMolecular Weight: 357.411990 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: VDHAWDNDOKGFTD-MRXNPFEDSA-N

• Clemastine Fumarate
IUPAC Name: (E)-but-2-enedioic acid; (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine | CAS Registry Number: 14976-57-9
Synonyms: Mecloprodine, Aloginan, Alphamin, Anhistan, Clemanil, Fuluminol, Inbestan, Kinotomin, Lacretin, Maikohis, Marsthine, Masletine, Agasten, Lecasol, Piloral, Reconin, Tavegil, Tavegyl, Trabest, Xolamin

Molecular Formula: C25H30ClNO5Molecular Weight: 459.962400 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 6

InChIKey: PMGQWSIVQFOFOQ-YKVZVUFRSA-N

• Clopidogrel Bisulfate
IUPAC Name: methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate; sulfuric acid | CAS Registry Number: 120202-66-6
Synonyms: Plavix, Iscover, Clopidogrel bisulfate, Isocover, Isocover (TN), Clopidogrel hemisulfate, Plavix (TN), Clopidogrel hydrogen sulfate, CLOPIDOGREL SULFATE, Clopidogrel hydrogensulfate, Clopidogrel Bisulfate [USAN], Clopidogrel sulfate (JAN), Clopidogrel bisulfate (USAN), SPECTRUM1503710, C16H16ClNO2S.H2O4S, SR 25990C, CID115366, PM-103, SR-25990C, DV-7314

Molecular Formula: C16H18ClNO6S2Molecular Weight: 419.900220 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 7

InChIKey: FDEODCTUSIWGLK-RSAXXLAASA-N

• Clopidogrel Bisulphate
IUPAC Name: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate;sulfuric acid | CAS Registry Number: 135046-48-9
Synonyms: Clopidogrel hydrogen sulfate, Clopidogrel hydrogensulfate, R-(-)-Clopidogrel Hydrogen Sulfate, SR-25990, PubChem5918, SureCN2307984, AGN-PC-015I9T, CTK8F1338, MolPort-003-983-863, ACN-S002003, ACT04766, ACT06725, AKOS005146215, AC-5597, NCGC00095065-01, NCGC00095065-02, I14-0711, ( inverted exclamation markA) Clopidogrel hydrogensulfate, Methyl (2-chlorophenyl)(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate hydrogen sulfate, methyl (s)-alpha-(2-chlorophenyl)-6,7-dihydrothieno(3,2-c)pyridine-5(4h)-acetate hydrogen sulfate

Molecular Formula: C16H18ClNO6S2Molecular Weight: 419.900220 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 8

InChIKey: FDEODCTUSIWGLK-UHFFFAOYSA-N

• Clozapine
IUPAC Name: 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine | CAS Registry Number: 5786-21-0
Synonyms: clozapine, Clozapin, Leponex, Fazaclo, Clorazil, Iprox, CLOZARIL, Asaleptin, Lepotex, Clozaril (TN), Prestwick_693, Ambap805, Clozapinum [INN-Latin], Clozapina [INN-Spanish], Spectrum_000139, Tocris-0444, Prestwick0_000350, Prestwick1_000350, Spectrum2_000919, Spectrum3_001828

Molecular Formula: C18H19ClN4Molecular Weight: 326.823260 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: ZUXABONWMNSFBN-UHFFFAOYSA-N

• Cyclobutane-1,1-dicarboxylic acid diethyl ester
IUPAC Name: diethyl cyclobutane-1,1-dicarboxylate | CAS Registry Number: 3779-29-1
Synonyms: Diethyl 1,1-cyclobutanedicarboxylate, 28690_FLUKA, NSC9017, Diethyl cyclobutane-1,1-dicarboxylate, NSC 9017, EINECS 223-239-4, ZINC00057573, 1,1-Cyclobutanedicarboxylic acid, diethyl ester, TL806405, AI3-05631, ST5320054, InChI=1/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H

Molecular Formula: C10H16O4Molecular Weight: 200.231640 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: JPNJEJSZSMXWSV-UHFFFAOYSA-N

• Cyclobutanecarboxylic Acid
IUPAC Name: cyclobutanecarboxylic acid | CAS Registry Number: 3721-95-7
Synonyms: Cyclobutylcarboxylic acid, CYCLOBUTANECARBOXYLIC ACID, C95609_ALDRICH, NSC 4535, 28661_FLUKA, EINECS 223-072-7, NSC4535, BRN 1816777, LS-55843, TL8002740, 4-09-00-00006 (Beilstein Handbook Reference), InChI=1/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7

Molecular Formula: C5H8O2Molecular Weight: 100.115820 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: TXWOGHSRPAYOML-UHFFFAOYSA-N

• CYCLOBUTANEMETHANOL (CAS: 4415-82-2)
• Cyclobutylmethanol
IUPAC Name: cyclobutylmethanol | CAS Registry Number: 4415-82-1
Synonyms: Cyclobutanemethanol, Hydroxymethylcyclobutane, 187917_ALDRICH, EINECS 224-575-4, STK328111, ZINC02140850

Molecular Formula: C5H10OMolecular Weight: 86.132300 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 1

InChIKey: WPOPOPFNZYPKAV-UHFFFAOYSA-N

• Cyclopropane Sulphonyl Chloride
IUPAC Name: cyclopropanesulfonyl chloride | CAS Registry Number: 139631-62-2
Synonyms: Cyclopropanesulfonyl chloride, 640573_ALDRICH, CAS-30-0

Molecular Formula: C3H5ClO2SMolecular Weight: 140.588600 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 2

InChIKey: PFWWSGFPICCWGU-UHFFFAOYSA-N

• Cyclopropanesulfonyl amide
IUPAC Name: cyclopropanesulfonamide | CAS Registry Number: 154350-29-5
Synonyms: Cyclopropanesulfonamide, Cyclopropane sulfonamide, SBB069786, AG-E-02228, Cyclopropyl sulfonamide, 154350-28-4, Sulphamoylcyclopropane, PubChem10872, ACMC-1BXRW, SureCN8263, Cyclopropanesulfonyl amide;, KSC174S1D, Cyclopropanesulfonic acid amide, 674060_ALDRICH, Jsp003011, CTK0H4911, MolPort-001-768-339, ACN-F000719, ACN-S004149, ACT04799

Molecular Formula: C3H7NO2SMolecular Weight: 121.158180 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: WMSPXQIQBQAWLL-UHFFFAOYSA-N

• Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate (9CI)
IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate | CAS Registry Number: 134790-39-9
Synonyms: RP17935, 2'-Deoxy-2',2'-difluoro-3',5'-bis-O-benzoylcytidine

Molecular Formula: C23H19F2N3O6Molecular Weight: 471.410266 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: ZPUUYUUQQGBHBU-JNEOBVTJSA-N

• delta-9,11-Canrenone
IUPAC Name: (8S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione | CAS Registry Number: 95716-71-5
Synonyms: Delta 9,11-canrenone, SureCN14085014, ZINC22001458, AKOS016012022, AK122511

Molecular Formula: C22H26O3Molecular Weight: 338.440040 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: MCNZISFQKMPWRJ-DOYHNPMNSA-N

• Detomidine
IUPAC Name: 5-[(2,3-dimethylphenyl)methyl]-1H-imidazole | CAS Registry Number: 76631-46-4
Synonyms: DETOMIDINE, Detomidinum [INN-Latin], Detomidina [INN-Spanish], Detomidine [INN:BAN], 4-(2,3-Dimethylbenzyl)imidazol, DETOMIDINE HYDROCHLORIDE, 4-(2,3-Dimethylbenzyl)imidazole, C12H14N2, CID56032, LS-177285, 1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-, 90038-01-0

Molecular Formula: C12H14N2Molecular Weight: 186.252960 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: RHDJRPPFURBGLQ-UHFFFAOYSA-N

• Detomidine Hcl
IUPAC Name: 5-[(2,3-dimethylphenyl)methyl]-1H-imidazole hydrochloride | CAS Registry Number: 90038-01-0
Synonyms: Domosedan, Detomidine HCl, DETOMIDINE HYDROCHLORIDE, detomidine monohydrochloride, UNII-95K4LKB6QE, C12H14N2.HCl, MPV-253 AII, Detomidine hydrochloride (USAN), Detomidine hydrochloride [USAN], 76631-46-4 (Parent), CID56031, LS-78523, 4-(2',3'-Dimethylbenzyl)imidazole hydrochloride, D03702, 4-(2,3-Dimethylbenzyl)imidazole monohydrochloride, 4-((2,3-Dimethylphenyl)methyl)-1H-imidazole hydrochloride, 1H-Imidazole, 4-((2,3-dimethylphenyl)methyl)-, monohydrochloride

Molecular Formula: C12H15ClN2Molecular Weight: 222.713900 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 1

InChIKey: OIWRDXKNDCJZSM-UHFFFAOYSA-N

• DETOMIDINE HYDROCHLORIDE
IUPAC Name: 1-methyl-4-prop-1-en-2-ylcyclohexene | CAS Registry Number: 9003-73-0
Synonyms: Dipentene, LIMONENE, Cajeputene, p-Mentha-1,8-diene, Cinene, DL-Limonene, Dipenten, Kautschin, Eulimen, Nesol, Cajeputen, Limonen, Cinen, Acintene DP dipentene, Inactive limonene, 138-86-3, Cyclohexene, 1-methyl-4-(1-methylethenyl)-, 1,8-p-Menthadiene, (+/-)-Limonene, 4-Isopropenyl-1-methyl-1-cyclohexene

Molecular Formula: C10H16Molecular Weight: 136.234040 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 0

InChIKey: XMGQYMWWDOXHJM-UHFFFAOYSA-N

• Dimethyl Mercaptal S-Oxide
IUPAC Name: methylsulfinylmethane | CAS Registry Number: 67-68-5
Synonyms: dimethyl sulfoxide, Methyl sulfoxide, DMSO, Demasorb, Dimexide, Domoso, Dimethyl sulphoxide, Dimethylsulfoxide, Infiltrina, Demsodrox, Somipront, Dromisol, Durasorb, Syntexan, Demavet, Dolicur, Deltan, Demeso, Hyadur, sulfinylbismethane

Molecular Formula: C2H6OSMolecular Weight: 78.133440 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 1

InChIKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N

• Diosmin
IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Molecular Formula: C28H31IO15Molecular Weight: 734.441210 [g/mol]
H-Bond Donor: 8H-Bond Acceptor: 15

InChIKey: ODHZOEUTFCPQMO-MBXQFJRTSA-N

• Diosmine
IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one | CAS Registry Number: 520-27-4
Synonyms: diosmin, Diosmin [INN], Diosmin [INN-Spanish], Diosmine [INN-French], Diosminum [INN-Latin], Diosmetin 7-O-rutinoside, MLS001304032, CCRIS 7915, STOCK1N-14729, AIDS059330, AIDS-059330, EINECS 208-289-7, CID5281613, SMP1_000183, SMR000718616, LS-193056, C10039, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.- D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-

Molecular Formula: C28H32O15Molecular Weight: 608.544680 [g/mol]
H-Bond Donor: 8H-Bond Acceptor: 15

InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N

• DL-Serinohydrazide hydrochloride
IUPAC Name: 2-amino-3-hydroxypropanehydrazide hydrochloride | CAS Registry Number: 55819-71-1
Synonyms: DL-Serinohydrazide HCl, DL-Serinohydrazide monohydrochloride, MolPort-005-940-435, EINECS 259-839-8, CID6453264

Molecular Formula: C3H10ClN3O2Molecular Weight: 155.583400 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 4

InChIKey: JNWGUZKRVDKZBI-UHFFFAOYSA-N

• DMT-N-IB-DG
IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide | CAS Registry Number: 68892-41-1
Synonyms: iBu-DMT-dG, I6632_SIGMA, ZINC04261984, CID2724504, ST5298844, N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine

Molecular Formula: C35H37N5O7Molecular Weight: 639.697580 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 10

InChIKey: RMQXDNUKLIDXOS-ZGIBFIJWSA-N

• Drospirenone
Synonyms: Dehydrospirorenone, Dihydrospirorenone, Yasmin, 1,2-Dihydrospirorenone, Drospirenone [INN], DRSP, 1,2-dihydro-spirorenone, Drospirenonum [INN-Latin], Drospirenona [INN-Spanish], 1, 2-Dihydrospirorenone, Drospirenone (USAN/INN), CCRIS 6523, CHEBI:50838, EINECS 266-679-2, ZK 30595, C24H30O3, ZK30595, BRN 4765500, SH-470, DB01395

Molecular Formula: C24H30O3Molecular Weight: 366.493200 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 3

InChIKey: METQSPRSQINEEU-HXCATZOESA-N

• Eflornithine
IUPAC Name: 2,5-diamino-2-(difluoromethyl)pentanoic acid hydrate hydrochloride | CAS Registry Number: 96020-91-6
Synonyms: Ornidyl, dfmo, Vaniqa, Ornidyl (TN), EFLORNITHINE, EFLORNITHINE HYDROCHLORIDE, C6H12F2N2O2.HCl.H2O, Eflornithine hydrochloride (USAN), Eflornithine hydrochloride [USAN], RMI-71782, MDL-71782A, CID441361, Eflornithine hydrochloride monohydrate, MDL 71,782 A, BMS 203522, alpha-Difluoromethylornithine hydrochloride, LS-178282, D00829, DL-alpha-Difluoromethylornithine, Hydrochloride, 2-(Difluoromethyl)-DL-ornithine monohydrochloride, monohydrate

Molecular Formula: C6H15ClF2N2O3Molecular Weight: 236.644706 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 7

InChIKey: FJPAMFNRCFEGSD-UHFFFAOYSA-N

• Eflornithine Hydrochloride
IUPAC Name: 2,5-diamino-2-(difluoromethyl)pentanoic acid hydrochloride | CAS Registry Number: 68278-23-9
Synonyms: DFMO HCl, EFLORNITHINE, .alpha.-DFMO HCl, DFMO hydrochloride hydrate, EFLORNITHINE HYDROCHLORIDE, CCRIS 5805, D193_SIGMA, MLS000069341, MLS001332583, EINECS 269-532-0, Eflornithine hydrochloride [USAN], Eflornithine hydrochloride monohydrate, MDL 71,782 A, NSC270295, NCGC00093850-01, 2-(Difluoromethyl)-DL-ornithine hydrochloride, LS-98405, SMR000058442, D,L-alpha-Difluoromethylornithine hydrochloride, DL-Ornithine, 2-(difluoromethyl)-, monohydrochloride

Molecular Formula: C6H13ClF2N2O2Molecular Weight: 218.629426 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 6

InChIKey: VKDGNNYJFSHYKD-UHFFFAOYSA-N

• Eflornithine Hydrochloride Monohydrate
IUPAC Name: 2,5-diamino-2-(difluoromethyl)pentanoic acid | CAS Registry Number: 67037-37-0
Synonyms: dfmo, Ornidyl, EFLORNITHINE, Eflornithinum, Eflornitina, Difluromethylornithine, Eflornithinum [Latin], Eflornitina [Spanish], DFMO HCl, Difluoromethylornithine, N-Difluoromethylornithine, .alpha.-DFMO HCl, pentane-1,4-diamine, 2-(Difluoromethyl)ornithine, alpha-Difluoromethylornithine, DFMO (growth regulator), Eflornithine [INN:BAN], UNII-ZQN1G5V6SR, 2-(Difluoromethyl)-DL-ornithine, CCRIS 3295

Molecular Formula: C6H12F2N2O2Molecular Weight: 182.168486 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 6

InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N

• Endo-3-Amine-9-Methyl-9-Azabicyclo 3,3,1 Nonane Dihydrochloride
IUPAC Name: 9-methyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride | CAS Registry Number: 135906-03-5
Synonyms: Endo-3-amine-9-methyl-9-azabicyclo[3,3,1]nonane dihydrochloride, Endo-3-amine-9-methyl-9-azabicyclo[3,3,1]nonane 2HCl, Endo-3-amine-9-methyl-9-azabicyclo[3,3,1]nonane hydrochloride, SureCN703781, MolPort-003-987-519, SBB070580, AKOS015915308, AC-1976, RP27701, O738, AB1000621, AB1000945, TL8006130, FT-0656389, M-1876, A807004, I14-6254, 9-methyl-9-azabicyclo[3.3.1]nonan-3-amine dihydrochloride, Endo-3-amine -9-methyl-9-azabicyclo[3,3,1]nonane dihydrochloride

Molecular Formula: C9H20Cl2N2Molecular Weight: 227.174500 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 2

InChIKey: ZYQLBGNYBPWAFH-UHFFFAOYSA-N

• Endo-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
IUPAC Name: (1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine | CAS Registry Number: 76272-56-5

Molecular Formula: C9H18N2Molecular Weight: 154.252620 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: HTZWHTQVHWHSHN-IUCAKERBSA-N

• Entecavir
IUPAC Name: 2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one | CAS Registry Number: 142217-69-4
Synonyms: Baraclude, Entecavir [INN], Entecavir [USAN:INN], HSDB 7334, BMS 200475, CID170343, SQ 34676, NCGC00164563-01, LS-186647, LS-187009, LS-187784, 6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-

Molecular Formula: C12H15N5O3Molecular Weight: 277.279200 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 7

InChIKey: QDGZDCVAUDNJFG-PPSBICQBSA-N

• Eplerenone Intermediate
IUPAC Name: methyl (7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate | CAS Registry Number: 95716-70-4
Synonyms: Eplerenone intermediate, SureCN13007062, (7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester, AKOS015964868

Molecular Formula: C24H30O5Molecular Weight: 398.492000 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 5

InChIKey: GWEKWJOSBYDYDP-CQPWOFQESA-N


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