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• Orlistat

IUPAC Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate | CAS Registry Number: 96829-58-2
Synonyms: orlistat, Orlipastat, Xenical, Tetrahydrolipstatin, Alli, (-)-Tetrahydrolipstatin, Xenical (TN), THLP, Orlipastatum [INN-Latin], Orlistat [USAN:INN], Ambap2777, nchembio.129-comp24, Orlistat (USAN/INN), MLS000759448, MLS001423955, O4139_SIGMA, C29H53NO5, (−)-Tetrahydrolipstatin, Ro-18-0647, CID3034010

Molecular Formula:	C₂₉H₅₃NO₅	Molecular Weight:	495.734820 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N

• Para Toluene Sulphonyl Urea

IUPAC Name: (4-methylphenyl)sulfonylurea | CAS Registry Number: 1694-06-0
Synonyms: 4-Tolylsulfonylurea, 4-Methylphenylsulfonylurea, Oprea1_528210, EINECS 216-900-3, SBB016984, ZINC01081457, EC-000.1456, N-(Aminocarbonyl)-4-methylbenzenesulphonamide

Molecular Formula:	C₈H₁₀N₂O₃S	Molecular Weight:	214.241600 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: RUTYWCZSEBLPAK-UHFFFAOYSA-N

• Potassium clavulanate

IUPAC Name: potassium (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate | CAS Registry Number: 61177-45-5
Synonyms: Augmentin, Timentin, Amonate, Mixture Name, CLAVULANATE POTASSIUM, Ambap4025, C8H8NO5.K, P3494_SIGMA, 33454_RIEDEL, BRL 14151K, Clavulanate potassium [USAN:JAN], EINECS 262-640-9, Clavulanate potassium (JP15/USP), Clavulanic Acid, Monopotassium Salt, DRG-0225, LS-98546, TL8003882, D02370, 4-Oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, monopotassium salt, (2R-(2alpha,3Z,5alpha))-, Potassium (2R-(2alpha,3Z,5alpha))-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylate

Molecular Formula:	C₈H₈KNO₅	Molecular Weight:	237.251120 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: ABVRVIZBZKUTMK-JSYANWSFSA-M

• Rivaroxaban

IUPAC Name: 5-chloro-N-[[2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide | CAS Registry Number: 366789-02-8
Synonyms: Rivaroxaban [INN], CID6433119, 5-Chloro-N-(((5S)-2-oxo-3-(4-(3-oxomorpholin-4-yl)phenyl)-1,3-oxazolidin-5-yl)methyl)thiophene-2-carboxamide

Molecular Formula:	C₁₉H₁₈ClN₃O₅S	Molecular Weight:	435.881320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	5

InChIKey: KGFYHTZWPPHNLQ-UHFFFAOYSA-N

• Rocuronium Bromide

IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide | CAS Registry Number: 119302-91-9
Synonyms: Zemuron, Esmeron, Eslax, ROCURONIUM BROMIDE, Zemuron (TN), Org-9426, Rocuronium bromide (JAN/USAN/INN), D00765, (2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-morpholin-4-yl-16-(1-prop-2-en-1-ylpyrrolidinium-1-yl)androstane bromide

Molecular Formula:	C₃₂H₅₃BrN₂O₄	Molecular Weight:	609.678220 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: OYTJKRAYGYRUJK-FMCCZJBLSA-M

• Roxithromycin

IUPAC Name: (2R,3S,4S,5R,6R,8R,9E,10S,11R,12S,13R)-5-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6,11,12-trihydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10,12-hexamethyl-14-oxacyclotetradecan-1-one | CAS Registry Number: 80214-83-1
Synonyms: roxithromycin, Rulide, Prestwick_1046, Roxithromycine [French], Roxithromycinum [Latin], Roxitromicina [Spanish], Prestwick2_000854, CCRIS 3461, Roxithromycin [USAN:INN:JAN], RU 965, AIDS208769, AIDS-208769, C41H76N2O15, BRN 4286925, RU-965, RU 28965, CID9567573, Roxithromycin plus Tumor Necrosis Factor, LS-64684, RU-28965

Molecular Formula:	C₄₁H₇₆N₂O₁₅	Molecular Weight:	837.046540 [g/mol]
H-Bond Donor:	5	H-Bond Acceptor:	17

InChIKey: RXZBMPWDPOLZGW-KMAKEOJNSA-N

• Silodosin

IUPAC Name: 1-(3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide | CAS Registry Number: 160970-54-7
Synonyms: Rapaflo, Urief, Rapflo, Urief (TN), Silodosin (JAN/INN), UNII-CUZ39LUY82, KMD 3213, KMD3213, CHEBI:133307, KAD-3213, KMD-3213, CID5312125, D01965, 1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluoro-ethoxy)-phenoxy]-ethylamino}-propyl)-2,3-dihydro-1H-indole-7-carboxylic acid amide

Molecular Formula:	C₂₅H₃₂F₃N₃O₄	Molecular Weight:	495.534490 [g/mol]
H-Bond Donor:	3	H-Bond Acceptor:	9

InChIKey: PNCPYILNMDWPEY-QGZVFWFLSA-N

• SKF 89976A HCL; 1-(4,4-DIPHENYL-3-BUTENYL)-3-PIPERIDINECARBOXYLIC ACID HCL

IUPAC Name: 1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride | CAS Registry Number: 85375-15-1
Synonyms: SKF 89976A hydrochloride, SKF-89976A, 1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride, 1-(4,4-Diphenyl-3-butenyl)-3-piperidinecarboxylic acid hydrochloride, 1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid hydrochloride, S1589_Selleck, AC1OCEO0, EU-0101151, SureCN10964540, MLS000860061, S9066_SIGMA, CHEMBL543557, CTK8C4819, SK&F 89976-A, hydrochloride, MolPort-003-959-631, SK&F-89976A, ANW-73232, AKOS016008496, AG-H-43303, LP01151

Molecular Formula:	C₂₂H₂₆ClNO₂	Molecular Weight:	371.900340 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: SNGGBKYQZVAQKA-UHFFFAOYSA-N

• Sumatriptan

IUPAC Name: 1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide | CAS Registry Number: 103628-46-2
Synonyms: sumatriptan, Sumatran, Imitrex, Sumax, Imigran, Sumatriptanum, Imigran (TN), Imitrex (TN), Sumatriptanum [INN-Latin], SUMATRIPTAN SUCCINATE, BSPBio_002304, MLS001195659, MLS001304742, SPECTRUM1505372, Sumatriptan (JAN/USP/INN), CID5358, C14H21N3O2S, CHEBI:10650, GR 43175X, NP101

Molecular Formula:	C₁₄H₂₁N₃O₂S	Molecular Weight:	295.400440 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N

• T-butyl N-(2-oxoethyl)cabamate

IUPAC Name: tert-butyl N-(2-oxoethyl)carbamate | CAS Registry Number: 89711-08-0
Synonyms: N-Boc-2-aminoacetaldehyde, tert-Butyl N-(2-oxoethyl)carbamate, tert-butyl 2-oxoethylcarbamate, t-butyl n-(2-oxoethyl)cabamate, SBB054146, (2-Oxo-ethyl)-carbamic acid tert-butyl ester, (tert-butoxy)-N-(2-oxoethyl)carboxamide, boc-l-glycinal, zlchem 197, AC1Q1NDP, AGN-PC-0CRI4Y, AC1N76TV, CHEMBL94805, 472654_ALDRICH, CTK7I0815, ZLB0188, CHEBI:253241, MolPort-000-001-761, ACT05998, RW3845

Molecular Formula:	C₇H₁₃NO₃	Molecular Weight:	159.183020 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: ACNRTYKOPZDRCO-UHFFFAOYSA-N

• tert-Butyl 3-aminopyrazole-1-carboxylate

IUPAC Name: tert-butyl 3-aminopyrazole-1-carboxylate | CAS Registry Number: 863504-84-1
Synonyms: tert-Butyl 3-amino-1H-pyrazole-1-carboxylate, TERT-BUTYL 3-AMINOPYRAZOLE-1-CARBOXYLATE, SureCN306662, MolPort-020-166-097, ZINC62151968, AKOS015901434, KB-204680, EN300-73834, I14-14927

Molecular Formula:	C₈H₁₃N₃O₂	Molecular Weight:	183.207720 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	4

InChIKey: SLWKHFGJHAEQPD-UHFFFAOYSA-N

• Tributyl Phosphine

IUPAC Name: tributylphosphane | CAS Registry Number: 998-40-3
Synonyms: Tributylphosphine, Phosphine, tributyl-, Tri-n-butylphosphine, Tris(butyl)phosphine, Tributylphosphane, Tributylfosfin [Czech], PBu(n)3, Tributylphosphine solution, TRI-N-BUTYLPHOPHINE, NCIOpen2_005716, T49484_ALDRICH, T7567_SIGMA, 90827_FLUKA, EINECS 213-651-2, NSC 91700, UN3254, NSC91700, BRN 1738261, AI3-28071, LS-106081

Molecular Formula:	C₁₂H₂₇P	Molecular Weight:	202.316541 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: TUQOTMZNTHZOKS-UHFFFAOYSA-N

• Trimethylsilyl trifluoromethane-sulfonate

IUPAC Name: trimethylsilyl trifluoromethanesulfonate | CAS Registry Number: 27607-77-8
Synonyms: TMS triflate, TMSOTf, Silane TMS-triflate, Trimethylsilyl triflate, 225649_ALDRICH, Trimethylsilyl trifluoromethanesulfonate, 29383_FLUKA, 91741_FLUKA, EINECS 248-565-4, Trimethylsilyltrifluoromethylsulfonate, Trimethylsilyl trifluoromethylsulfonate, Trimethylsilyl trifluoromethanesulphonate, Trifluoromethanesulfonic acid trimethylsilylester, 3S102776, Methanesulfonic acid, trifluoro-, trimethylsilyl ester, 88188-06-1

Molecular Formula:	C₄H₉F₃O₃SSi	Molecular Weight:	222.258170 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	6

InChIKey: FTVLMFQEYACZNP-UHFFFAOYSA-N

• Trimethylsulfonium bromide

IUPAC Name: trimethylsulfanium | CAS Registry Number: 3084-53-5
Synonyms: Trimethylsulfonium, trimethyl sulfonium, NCIOpen2_007959, Sulfonium, trimethyl-, bromide, CHEBI:17434, C01008, InChI=1/C3H9S/c1-4(2)3/h1-3H3/q+, 2181-42-2

Molecular Formula:	C₃H₉S+	Molecular Weight:	77.168560 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: NRZWQKGABZFFKE-UHFFFAOYSA-N

• Triphenyl Phosphite

IUPAC Name: triphenyl phosphite | CAS Registry Number: 101-02-0
Synonyms: Advance TPP, Phenyl phosphite, TRIPHENYL PHOSPHITE, Triphenoxyphosphine, Trifenoxyfosfin, Trifenylfosfit, Stabilizer P 36, Phosclere T 36, Weston TPP, Sumilizer TPP-R, Sumilizer TTP-R, EFED, Mellite 310, TPP (plasticizer), P 36 (stabilizer), ADK Stab TPP, TP 1 (plasticizer), Tris(phenoxy)phosphine, Phosphorous acid, triphenyl ester, Trifenylfosfit [Czech]

Molecular Formula:	C₁₈H₁₅O₃P	Molecular Weight:	310.283661 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	3

InChIKey: HVLLSGMXQDNUAL-UHFFFAOYSA-N

• Triphenylphosphine

IUPAC Name: tri(phenyl)phosphane | CAS Registry Number: 603-35-0
Synonyms: TRIPHENYLPHOSPHINE, Triphenyl phosphine, Phosphine, triphenyl-, Triphenylphosphorus, Triphenylphosphane, Triphenylphosphide, Phosphorustriphenyl, Trifenylfosfin [Czech], WLN: RPR&R, CCRIS 4889, Diphenylphosphino-polystyrene, NSC 10, NSC10, HSDB 4266, 277665_ALDRICH, 366455_ALDRICH, 14664_FLUKA, 93092_FLUKA, 93093_FLUKA, 93094_FLUKA

Molecular Formula:	C₁₈H₁₅P	Molecular Weight:	262.285461 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: RIOQSEWOXXDEQQ-UHFFFAOYSA-N

• Zafirlukast

IUPAC Name: cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate | CAS Registry Number: 107753-78-6
Synonyms: zafirlukast, Accolate, Olmoran, Accoleit, Aeronix, Zafirst, Respix, Accolate (TN), Zeneca brand of zafirkulast, Zafirlukast [USAN:BAN:INN], Menarini brand of zafirlukast, Novartis brand of zafirlukast, MLS000759421, MLS001424064, Zafirlukast (JAN/USAN/INN), AstraZeneca brand of zafirlukast, ICI-204219, STOCK6S-45610, C31H33N3O6S, CHEBI:10100

Molecular Formula:	C₃₁H₃₃N₃O₆S	Molecular Weight:	575.675220 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	7

InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N

• (2b,3a,5a,16b,17b)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol

IUPAC Name: (2S,3S,10S,13S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol | CAS Registry Number: 119302-20-4
Synonyms: SureCN13621935, AND035, Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2|A,3|A,5|A,16|A,17|A)-

Molecular Formula:	C₂₇H₄₆N₂O₃	Molecular Weight:	446.665740 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: YKHDYPFPUAWBIW-ZWZXXUDRSA-N

• (2b,3a,16b,17b)-2,16-Bispiperidino-3,17-diacetoxy-5-androstane

IUPAC Name: (3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate | CAS Registry Number: 119302-24-8
Synonyms: ACMC-20a1ob, AGN-PC-00AQRO, A804249, (10,13-dimethyl-2-morpholin-4-yl-3-oxidanyl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) ethanoate, [(2S,3S,5S,10S,13S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate, acetic acid [3-hydroxy-10,13-dimethyl-2-(4-morpholinyl)-16-(1-pyrrolidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester

Molecular Formula:	C₂₉H₄₈N₂O₄	Molecular Weight:	488.702420 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	6

InChIKey: YBZSVMDKHBRYNB-UHFFFAOYSA-N

• 2,3-Quinoxalinedimethanol 1,4-dioxide

IUPAC Name: [3-(hydroxymethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-yl]methanol | CAS Registry Number: 17311-31-8
Synonyms: Dioxidin, Dioxydine, DIOXIDINE, ChemDiv3_000060, Oprea1_028820, CBDivE_002950, Bio-0443, 2,3-Quinoxalinedimethanol, 1,4-dioxide, MolPort-001-779-659, AIDS221858, C10H10N2O4, AIDS-221858, CID28467, STK366604, ZINC02018052, 2,3-Bis(hydroxymethyl)quinoxaline di-N-oxide, 2,3-quinoxalinedimethanol-1,4-dioxide, SDCCGMLS-0064536.P001, IDI1_019378, 1,4-Di-N-oxide of dihydroxymethylquinoxaline

Molecular Formula:	C₁₀H₁₀N₂O₄	Molecular Weight:	222.197400 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	5

InChIKey: DOIGHQCAQBRSKI-UHFFFAOYSA-N

• (+)-6-Methoxy-Alpha-Methyl-2-Naphthaleneacetic Acid

IUPAC Name: (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | CAS Registry Number: 22204-53-1
Synonyms: NAPROXEN, Equiproxen, Laraflex, Calosen, Reuxen, Bonyl, Axer, d-Naproxen, Novonaprox, Rheumaflex, Saritilron, Acusprain, Anexopen, Arthrisil, Artrixen, Artroxen, Bipronyl, Clinosyn, Danaprox, Flexipen

Molecular Formula:	C₁₄H₁₄O₃	Molecular Weight:	230.259160 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	3

InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N

• 7-Ethyl-10-Hydroxycamptothecin

Synonyms: Camptothecin analog, SN-38, 7-Ethyl-10-hydroxycamptothecin, SN38, SN 38, 7-Ethyl-10-hydroxy-camptothecin, Captothecin, 7-ethyl-10-hydroxy-, NSC673596, AIDS058635, AIDS-058635, 7-Ethyl-10-hydroxy-20(S)-CPT, 7-ethyl-10-hydroxy-20(s)-campthothecin, 7-Ethyl-10-hydroxy-20(S)-camptothecin, NCI60_026056, SL-00817, LS-127394, TL8005626, C11173, (4S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4,7-diethyl-4,10-dihydroxy-

Molecular Formula:	C₂₂H₂₀N₂O₅	Molecular Weight:	392.404600 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	6

InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N

• 7-Bromo-2-naphthol

IUPAC Name: 7-bromonaphthalen-2-ol | CAS Registry Number: 116230-30-9
Synonyms: 7-Bromonaphthalen-2-ol, 2-BROMO-7-HYDROXYNAPHTHALENE, 7-Bromo-2-Naphthalenol, AG-D-37554, ACMC-1BRDT, 2-Naphthalenol,7-bromo-, SureCN534661, KSC493I2R, AC1LD882, CTK3J3428, MolPort-003-991-617, Naphthalene, 7-bromo-2-hydroxy-, ACN-S003479, ACT04097, ANW-16952, ZINC14628761, AKOS015891191, AC-5226, LS40964, RP27436

Molecular Formula:	C₁₀H₇BrO	Molecular Weight:	223.065980 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: VWSBGGRCEQOTNU-UHFFFAOYSA-N

• 2-Fluoro-2',3',5'-triacetoxyadenosine

IUPAC Name: [4-acetyloxy-5-(acetyloxymethyl)-2-(6-amino-2-fluoropurin-9-yl)oxolan-3-yl] acetate | CAS Registry Number: 15811-32-2
Synonyms: NSC108853, CID268563

Molecular Formula:	C₁₆H₁₈FN₅O₇	Molecular Weight:	411.341823 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	13

InChIKey: LDICZLRLPNWOIS-UHFFFAOYSA-N

• 1-Methyl-4-iodo-1H-pyrazole

IUPAC Name: 4-iodo-1-methylpyrazole | CAS Registry Number: 39806-90-1
Synonyms: 4-Iodo-1-methyl-1H-pyrazole, 683531_ALDRICH, ZINC02547891, BM149, CID2734773, TL8002871

Molecular Formula:	C₄H₅IN₂	Molecular Weight:	208.000370 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	2

InChIKey: RSDRDHPLXWMTRJ-UHFFFAOYSA-N

• 5alpha-Androst-2-en-17-one

IUPAC Name: 10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one | CAS Registry Number: 963-75-7
Synonyms: 5.alpha.-Androst-2-en-17-one, Ba 2662, NSC44506, NSC80614, Androst-2-en-17-one, (5.alpha.)-, NRB 03822

Molecular Formula:	C₁₉H₂₈O	Molecular Weight:	272.425020 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	1

InChIKey: ISJVDMWNISUFRJ-UHFFFAOYSA-N

• 2,6-Dibromoaniline

IUPAC Name: 2,6-dibromoaniline | CAS Registry Number: 608-30-0
Synonyms: Aniline, 2,6-dibromo-, 2,6-dibromophenylamine, Benzenamine, 2,6-dibromo-, NSC305, D38804_ALDRICH, 33925_FLUKA, CID69098, EINECS 210-158-4, ZINC00388497, LT03333478, AE-641/00174064, InChI=1/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H

Molecular Formula:	C₆H₅Br₂N	Molecular Weight:	250.918600 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: XIRRDAWDNHRRLB-UHFFFAOYSA-N

• 1-Bromo-3,5-dimethyladamantane

IUPAC Name: 1-bromo-3,5-dimethyladamantane | CAS Registry Number: 941-37-7
Synonyms: NCIOpen2_006758, 187844_ALDRICH, EINECS 213-378-9, NSC102293, ST5410687, 1-Bromo-3,5-dimethyltricyclo(3.3.1.13,7)decane, Tricyclo[3.3.1.1(3,7)-]decane, 1-bromo-3,5-dimethyl-

Molecular Formula:	C₁₂H₁₉Br	Molecular Weight:	243.183260 [g/mol]
H-Bond Donor:	0	H-Bond Acceptor:	0

InChIKey: QUCXLVDIVQWYJR-UHFFFAOYSA-N

• 4-Pyridineboronic Acid

IUPAC Name: pyridin-4-ylboronic acid | CAS Registry Number: 1692-15-5
Synonyms: Pyridin-4-ylboronic acid, 4-Pyridineboronic acid, Pyridine-4-boronic acid, 634492_ALDRICH, ALBB-006123, SBB004280, FS000884, TL8001315

Molecular Formula:	C₅H₆BNO₂	Molecular Weight:	122.917640 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: QLULGIRFKAWHOJ-UHFFFAOYSA-N

• 2-(3-aminopropyl)-aminoethyl-phosphorothioate (Amifostin)

IUPAC Name: 2-(3-aminopropylamino)ethylsulfanylphosphonic acid | CAS Registry Number: 20537-88-6
Synonyms: amifostine, Ethiofos, Gammaphos, Ethyol, Sapep, Apaetp, WR 2721, Aminopropylaminoethyl thiophosphate, NSC296961, NSC-296961, AU-95722, UNII-ILA426L95O, YM-08310, 2-(3-Aminopropylamino)ethyl thiophosphate, CHEBI:2636, NSC 296961, S-(2-(3-Aminopropylamino)ethyl) phosphorothioate, WR 2721C, Amifostina, Amifostinum

Molecular Formula:	C₅H₁₅N₂O₃PS	Molecular Weight:	214.222962 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	6

InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N

• 4-(4,4-Difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene-8-yl)-butyric Acid (CAS: 878674-84-1)

• 2-Mercaptobenzoxazole

IUPAC Name: 3H-1,3-benzoxazole-2-thione | CAS Registry Number: 2382-96-9
Synonyms: Benzoxazolinethione, 2(3H)-Benzoxazolethione, 2-Benzoxazolinethione, 2-BENZOXAZOLETHIOL, 2-Benzoxazolethione, 2-Benzoxazolylthiol, Benzoxazole-2-thiol, Benzoxazole, 2-mercapto-, Benzooxazole-2-thiol, 2-Mercapto-1,3-benzoxazole, M3507_ALDRICH, 2-Benzoxazolinethione (7CI), MLS000696385, 1,3-Benzoxazole-2(3H)-thione, BENZOXAZOLINE,2-THIONE, NSC 2128, 1,3-benzoxazol-2-ylhydrosulfide, EINECS 219-191-9, NSC2128, NSC209084

Molecular Formula:	C₇H₅NOS	Molecular Weight:	151.185700 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	1

InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N

• 4,5-Diiodoimidazole

IUPAC Name: 4,5-diiodo-1H-imidazole | CAS Registry Number: 15813-09-9
Synonyms: ZINC04352727, CID2773382

Molecular Formula:	C₃H₂I₂N₂	Molecular Weight:	319.870320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: XMWPTVMTXKJONE-UHFFFAOYSA-N

• 4-Bromo-1h-Imidazole

IUPAC Name: 5-bromo-1H-imidazole | CAS Registry Number: 2302-25-2
Synonyms: 4-Bromoimidazole, Imidazole, 4-bromo-, sFtHEQbILimKP@, 1H-Imidazole, 4-bromo-, 4(or 5)-Bromoimidazole, 4-Bromo-1H-imidazole, 1-Phenyl-1H-imidazole, 1H-Imidazole, 1-phenyl-, Imidazole, 4-bromo- (8CI), 478695_ALDRICH, NSC54254, NSC227280, B2477G1, Imidazole, 4(or 5)-bromo- (6CI,7CI), LS-78088, InChI=1/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6

Molecular Formula:	C₃H₃BrN₂	Molecular Weight:	146.973320 [g/mol]
H-Bond Donor:	1	H-Bond Acceptor:	2

InChIKey: FHZALEJIENDROK-UHFFFAOYSA-N

• 9-beta-D-Arabinosyladenine

IUPAC Name: (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | CAS Registry Number: 5536-17-4
Synonyms: Vidarabine, Spongoadenosine, Araadenosine, Ara-A, Vidarabin, Adenine arabinoside, Arabinosyladenine, Arasena-A, Vidarabine anhydrous, Armes, araA, Arabinosyl adenine, Arabinoside adenine, Vira-A, Vira ATM, 9-Arabinosyladenine, alpha-Ara A, Vidarabina [DCIT], beta-Ara A, (+)-Cyclaradine

Molecular Formula:	C₁₀H₁₃N₅O₄	Molecular Weight:	267.241320 [g/mol]
H-Bond Donor:	4	H-Bond Acceptor:	9

InChIKey: OIRDTQYFTABQOQ-UHTZMRCNSA-N

• 3-Pyridineboronic Acid

IUPAC Name: pyridin-3-ylboronic acid | CAS Registry Number: 1692-25-7
Synonyms: Pyridine-3-boronic acid, 3-Pyridineboronic acid, 3-pyridinylboronic acid, pyridin-3-ylboronic acid, 512125_ALDRICH, BM101, ALBB-006011, CC 04112, TL8001316

Molecular Formula:	C₅H₆BNO₂	Molecular Weight:	122.917640 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	3

InChIKey: ABMYEXAYWZJVOV-UHFFFAOYSA-N

• 4-Hydroxyindole

IUPAC Name: 1H-indol-4-ol | CAS Registry Number: 2380-94-1
Synonyms: Hydroxyindole, 4-Indolol, 1H-Indol-4-ol, 4-hydroxyindole, 18, 219878_ALDRICH, EINECS 219-177-2, ZINC00153008, F2313G1, SDCCGMLS-0065859.P001, ST5330636, TL8001968, C02040, H-6000, H-6010

Molecular Formula:	C₈H₇NO	Molecular Weight:	133.147280 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	2

InChIKey: NLMQHXUGJIAKTH-UHFFFAOYSA-N

• 2-Amino-4-pyridinecarboxylic acid

IUPAC Name: 2-aminopyridine-4-carboxylic acid | CAS Registry Number: 13362-28-2
Synonyms: 2-aminoisonicotinic acid, 2-Amino-isonicotinic acid, TPC-PY086, 2-Amino-4-Pyridine Carboxylic Acid, NSC127962, ZINC01716582, TL806368, ST5167632, AH-011/25003862

Molecular Formula:	C₆H₆N₂O₂	Molecular Weight:	138.124040 [g/mol]
H-Bond Donor:	2	H-Bond Acceptor:	4

InChIKey: QMKZZQPPJRWDED-UHFFFAOYSA-N