Tuesday, June 28, 2011

http://ChemLookup.com Compounds




CAS RN: 574008-73-4
CAS Name: 4-[4-(trifluoromethyl)phenyl]piperidine hydrochloride
OPENEYE Name: 4-[4-(trifluoromethyl)phenyl]piperidine hydrochloride
IUPAC Name: 4-[4-(trifluoromethyl)phenyl]piperidine hydrochloride
SYSTEMATIC NAME: 4-[4-(trifluoromethyl)phenyl]piperidine hydrochloride
MOLECULAR FORMULA: C12H15ClF3N
MOLECULAR WEIGHT: 265.70241
SMILES: C1CNCCC1C2=CC=C(C=C2)C(F)(F)F.Cl

CAS RN: 828243-30-7
CAS Name: 3-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]benzoic acid
OPENEYE Name: 3-(1-tert-butoxycarbonyl-4-piperidyl)benzoic acid
IUPAC Name: 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SYSTEMATIC NAME: 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
MOLECULAR FORMULA: C17H23NO4
MOLECULAR WEIGHT: 305.36882
SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C2=CC=CC(=C2)C(=O)O

CAS RN: 324519-68-8
CAS Name: (E,2S)-5-chloro-N,N-dimethyl-2-propan-2-yl-4-pentenamide
OPENEYE Name: (E,2S)-5-chloro-2-isopropyl-N,N-dimethyl-pent-4-enamide
IUPAC Name: (E,2S)-5-chloro-N,N-dimethyl-2-propan-2-ylpent-4-enamide
SYSTEMATIC NAME: (E,2S)-5-chloranyl-N,N-dimethyl-2-propan-2-yl-pent-4-enamide
MOLECULAR FORMULA: C10H18ClNO
MOLECULAR WEIGHT: 203.70902
SMILES: CC(C)[C@H](C/C=C/Cl)C(=O)N(C)C

CAS RN: 369638-69-7
CAS Name: N-[5-(bromomethyl)-2-pyrazinyl]carbamic acid tert-butyl ester
OPENEYE Name: tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate
IUPAC Name: tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate
SYSTEMATIC NAME: tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate
MOLECULAR FORMULA: C10H14BrN3O2
MOLECULAR WEIGHT: 288.14106
SMILES: CC(C)(C)OC(=O)NC1=NC=C(N=C1)CBr

CAS RN: 25776-12-9
CAS Name: sodium tetrakis(4-fluorophenyl)boranuide dihydrate
OPENEYE Name: sodium tetrakis(4-fluorophenyl)boranuide dihydrate
IUPAC Name: sodium tetrakis(4-fluorophenyl)boranuide dihydrate
SYSTEMATIC NAME: sodium tetrakis(4-fluorophenyl)boranuide dihydrate
MOLECULAR FORMULA: C24H20BF4NaO2
MOLECULAR WEIGHT: 450.208783
SMILES: [B-](C1=CC=C(C=C1)F)(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.O.O.[Na+]

CAS RN: 66933-70-8
CAS Name: 4-(4-morpholinyl)-2-pyridinecarboxylic acid hydrochloride
OPENEYE Name: 4-morpholinopyridine-2-carboxylic acid hydrochloride
IUPAC Name: 4-morpholin-4-ylpyridine-2-carboxylic acid hydrochloride
SYSTEMATIC NAME: 4-morpholin-4-ylpyridine-2-carboxylic acid hydrochloride
MOLECULAR FORMULA: C10H13ClN2O3
MOLECULAR WEIGHT: 244.67482
SMILES: C1COCCN1C2=CC(=NC=C2)C(=O)O.Cl

CAS RN: 40951-39-1
CAS Name: 4-amino-4-piperidinecarboxylic acid hydrochloride
OPENEYE Name: 4-aminopiperidine-4-carboxylic acid hydrochloride
IUPAC Name: 4-aminopiperidine-4-carboxylic acid hydrochloride
SYSTEMATIC NAME: 4-azanylpiperidine-4-carboxylic acid hydrochloride
MOLECULAR FORMULA: C6H13ClN2O2
MOLECULAR WEIGHT: 180.63262
SMILES: C1CNCCC1(C(=O)O)N.Cl

CAS RN: 1219080-61-1
CAS Name: 1H-imidazol-2-ylboronic acid
OPENEYE Name: 1H-imidazol-2-ylboronic acid
IUPAC Name: 1H-imidazol-2-ylboronic acid
SYSTEMATIC NAME: 1H-imidazol-2-ylboronic acid
MOLECULAR FORMULA: C3H5BN2O2
MOLECULAR WEIGHT: 111.895
SMILES: B(C1=NC=CN1)(O)O

CAS RN: 1003712-20-6
CAS Name: 2,5-difluoro-3-methylbenzonitrile
OPENEYE Name: 2,5-difluoro-3-methyl-benzonitrile
IUPAC Name: 2,5-difluoro-3-methylbenzonitrile
SYSTEMATIC NAME: 2,5-bis(fluoranyl)-3-methyl-benzenecarbonitrile
MOLECULAR FORMULA: C8H5F2N
MOLECULAR WEIGHT: 153.128806
SMILES: CC1=C(C(=CC(=C1)F)C#N)F

CAS RN: 952800-39-4
CAS Name: 1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid methyl ester
OPENEYE Name: methyl 1H-pyrrolo[3,2-b]pyridine-3-carboxylate
IUPAC Name: methyl 1H-pyrrolo[3,2-b]pyridine-3-carboxylate
SYSTEMATIC NAME: methyl 1H-pyrrolo[3,2-b]pyridine-3-carboxylate
MOLECULAR FORMULA: C9H8N2O2
MOLECULAR WEIGHT: 176.17202
SMILES: COC(=O)C1=CNC2=C1N=CC=C2

CAS RN: 952182-51-3
CAS Name: 2-(trifluoromethyl)-6-quinolinecarboxylic acid
OPENEYE Name: 2-(trifluoromethyl)quinoline-6-carboxylic acid
IUPAC Name: 2-(trifluoromethyl)quinoline-6-carboxylic acid
SYSTEMATIC NAME: 2-(trifluoromethyl)quinoline-6-carboxylic acid
MOLECULAR FORMULA: C11H6F3NO2
MOLECULAR WEIGHT: 241.16605
SMILES: C1=CC2=C(C=CC(=N2)C(F)(F)F)C=C1C(=O)O

CAS RN: 952182-19-3
CAS Name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester
OPENEYE Name: methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
IUPAC Name: methyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SYSTEMATIC NAME: methyl 5-chloranyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
MOLECULAR FORMULA: C9H7ClN2O2
MOLECULAR WEIGHT: 210.61708
SMILES: COC(=O)C1=CC2=CC(=CN=C2N1)Cl

CAS RN: 1024010-90-9
CAS Name: (1R,4R)-2-(phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane dihydrochloride
OPENEYE Name: (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrochloride
IUPAC Name: (1R,4R)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrochloride
SYSTEMATIC NAME: (1R,4R)-2-(phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane dihydrochloride
MOLECULAR FORMULA: C12H18Cl2N2
MOLECULAR WEIGHT: 261.19072
SMILES: C1[C@@H]2CN[C@H]1CN2CC3=CC=CC=C3.Cl.Cl

CAS RN: 52142-01-5
CAS Name: (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoic acid (phenylmethyl) ester hydrochloride
OPENEYE Name: benzyl (2S)-2-amino-3-(4-benzyloxyphenyl)propanoate hydrochloride
IUPAC Name: benzyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate hydrochloride
SYSTEMATIC NAME: (phenylmethyl) (2S)-2-azanyl-3-(4-phenylmethoxyphenyl)propanoate hydrochloride
MOLECULAR FORMULA: C23H24ClNO3
MOLECULAR WEIGHT: 397.89456
SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)OCC3=CC=CC=C3)N.Cl

CAS RN: 191739-40-9
CAS Name: 3-(hydroxymethyl)-1-piperazinecarboxylic acid (phenylmethyl) ester hydrochloride
OPENEYE Name: benzyl 3-(hydroxymethyl)piperazine-1-carboxylate hydrochloride
IUPAC Name: benzyl 3-(hydroxymethyl)piperazine-1-carboxylate hydrochloride
SYSTEMATIC NAME: (phenylmethyl) 3-(hydroxymethyl)piperazine-1-carboxylate hydrochloride
MOLECULAR FORMULA: C13H19ClN2O3
MOLECULAR WEIGHT: 286.75456
SMILES: C1CN(CC(N1)CO)C(=O)OCC2=CC=CC=C2.Cl

CAS RN: 345954-83-8
CAS Name: 3-azetidinecarbonitrile hydrochloride
OPENEYE Name: azetidine-3-carbonitrile hydrochloride
IUPAC Name: azetidine-3-carbonitrile hydrochloride
SYSTEMATIC NAME: azetidine-3-carbonitrile hydrochloride
MOLECULAR FORMULA: C4H7ClN2
MOLECULAR WEIGHT: 118.56478
SMILES: C1C(CN1)C#N.Cl

CAS RN: 1070295-74-7
CAS Name: N-[(3S,5R)-5-(hydroxymethyl)-3-pyrrolidinyl]carbamic acid tert-butyl ester hydrochloride
OPENEYE Name: tert-butyl N-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
IUPAC Name: tert-butyl N-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
SYSTEMATIC NAME: tert-butyl N-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate hydrochloride
MOLECULAR FORMULA: C10H21ClN2O3
MOLECULAR WEIGHT: 252.73834
SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC1)CO.Cl

CAS RN: 307532-02-1
CAS Name: (3S)-1-(phenylmethyl)-3-piperidinamine dihydrochloride
OPENEYE Name: (3S)-1-benzylpiperidin-3-amine dihydrochloride
IUPAC Name: (3S)-1-benzylpiperidin-3-amine dihydrochloride
SYSTEMATIC NAME: (3S)-1-(phenylmethyl)piperidin-3-amine dihydrochloride
MOLECULAR FORMULA: C12H20Cl2N2
MOLECULAR WEIGHT: 263.2066
SMILES: C1C[C@@H](CN(C1)CC2=CC=CC=C2)N.Cl.Cl

CAS RN: 1188264-02-9
CAS Name: N-[3-(methylamino)propyl]carbamic acid tert-butyl ester hydrochloride
OPENEYE Name: tert-butyl N-[3-(methylamino)propyl]carbamate hydrochloride
IUPAC Name: tert-butyl N-[3-(methylamino)propyl]carbamate hydrochloride
SYSTEMATIC NAME: tert-butyl N-[3-(methylamino)propyl]carbamate hydrochloride
MOLECULAR FORMULA: C9H21ClN2O2
MOLECULAR WEIGHT: 224.72824
SMILES: CC(C)(C)OC(=O)NCCCNC.Cl

CAS RN: 874140-63-3
CAS Name: (3S)-3-amino-1-pyrrolidinecarboxylic acid tert-butyl ester hydrochloride
OPENEYE Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate hydrochloride
IUPAC Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate hydrochloride
SYSTEMATIC NAME: tert-butyl (3S)-3-azanylpyrrolidine-1-carboxylate hydrochloride
MOLECULAR FORMULA: C9H19ClN2O2
MOLECULAR WEIGHT: 222.71236
SMILES: CC(C)(C)OC(=O)N1CC[C@@H](C1)N.Cl

CAS RN: 42445-47-6
CAS Name: 4-[4-(methylthio)phenyl]-3H-thiazol-2-one
OPENEYE Name: 4-(4-methylsulfanylphenyl)-3H-thiazol-2-one
IUPAC Name: 4-(4-methylsulfanylphenyl)-3H-1,3-thiazol-2-one
SYSTEMATIC NAME: 4-(4-methylsulfanylphenyl)-3H-1,3-thiazol-2-one
MOLECULAR FORMULA: C10H9NOS2
MOLECULAR WEIGHT: 223.31456
SMILES: CSC1=CC=C(C=C1)C2=CSC(=O)N2

CAS RN: 108321-18-2
CAS Name: sodium [(2R)-2,3-bis(1-oxooctadecoxy)propyl] hydrogen phosphate
OPENEYE Name: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] hydrogen phosphate
IUPAC Name: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] hydrogen phosphate
SYSTEMATIC NAME: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] hydrogen phosphate
MOLECULAR FORMULA: C39H76NaO8P
MOLECULAR WEIGHT: 726.979471
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCCCC.[Na+]

CAS RN: 636-24-8
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C32H49NO9
MOLECULAR WEIGHT: 591.73276
SMILES: C/C=C(\C)/C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C

CAS RN: 69622-81-7
CAS Name: 2,5-dichlorobenzenecarbothioamide
OPENEYE Name: 2,5-dichlorobenzenecarbothioamide
IUPAC Name: 2,5-dichlorobenzenecarbothioamide
SYSTEMATIC NAME: 2,5-bis(chloranyl)benzenecarbothioamide
MOLECULAR FORMULA: C7H5Cl2NS
MOLECULAR WEIGHT: 206.0923
SMILES: C1=CC(=C(C=C1Cl)C(=S)N)Cl

CAS RN: 959605-90-4
CAS Name: 2-[6-methyl-2-(4-methylphenyl)-3-imidazo[1,2-a]pyridinyl]-N,N-bis(trideuteriomethyl)acetamide
OPENEYE Name: 2-[6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl]-N,N-bis(trideuteriomethyl)acetamide
IUPAC Name: 2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-bis(trideuteriomethyl)acetamide
SYSTEMATIC NAME: 2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-bis(trideuteriomethyl)ethanamide
MOLECULAR FORMULA: C19H21N3O
MOLECULAR WEIGHT: 313.426511
SMILES: [2H]C([2H])([2H])N(C(=O)CC1=C(N=C2N1C=C(C=C2)C)C3=CC=C(C=C3)C)C([2H])([2H])[2H]

CAS RN: 1001083-56-2
CAS Name: N-[3-(3-cyano-7-pyrazolo[1,5-a]pyrimidinyl)phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)acetamide
OPENEYE Name: N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)acetamide
IUPAC Name: N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)acetamide
SYSTEMATIC NAME: N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)ethanamide
MOLECULAR FORMULA: C17H15N5O
MOLECULAR WEIGHT: 310.364709
SMILES: [2H]C([2H])([2H])C([2H])([2H])N(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C

CAS RN: 1181578-71-1
CAS Name: 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
OPENEYE Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuterio-propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
SYSTEMATIC NAME: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuterio-propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride
MOLECULAR FORMULA: C19H23Cl2N5O
MOLECULAR WEIGHT: 414.361791
SMILES: [2H]C([2H])(C([2H])([2H])N1CCN(CC1)C2=CC(=CC=C2)Cl)C([2H])([2H])N3C(=O)N4C=CC=CC4=N3.Cl

CAS RN: 77546-39-5
CAS Name: (8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (8R,9S,10R,13S,14S,17S)-16,16,17-trideuterio-10,13-dimethyl-17-oxidanyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C19H28O2
MOLECULAR WEIGHT: 291.442905
SMILES: [2H][C@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=CC(=O)CC[C@]34C)C)O

CAS RN: 1189889-44-8
CAS Name: 2-[4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)-2-benzimidazolyl]-1-benzimidazolyl]methyl]phenyl]benzoic acid
OPENEYE Name: 2-[4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
IUPAC Name: 2-[4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SYSTEMATIC NAME: 2-[4-[[4-methyl-2-propyl-6-[1-(trideuteriomethyl)benzimidazol-2-yl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
MOLECULAR FORMULA: C33H30N4O2
MOLECULAR WEIGHT: 517.635385
SMILES: [2H]C([2H])([2H])N1C2=CC=CC=C2N=C1C3=CC(=C4C(=C3)N(C(=N4)CCC)CC5=CC=C(C=C5)C6=CC=CC=C6C(=O)O)C

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