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106860-20-2

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Basic Information
CAS No.: 106860-20-2
Name: CILAZAPRIL
Article Data: 2
Molecular Structure:
Molecular Structure of 106860-20-2 (CILAZAPRIL)
Formula: C22H33N3O6
Molecular Weight: 283.371
Synonyms: beta-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester;6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, (1S,9S)-, hydrate (1:1);(1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate (1:1);[1S-[1a,9a(R*)]]-9-[[1-(Ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic Acid Monohydrate;
Density: 1.17
Boiling Point: 598.1 °C at 760 mmHg
Flash Point: 315.5 °C
PSA: 108.41000
LogP: 1.79790
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Chemistry

Following is the structure of 1-(S)- cis 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, t-butyl est (CAS NO.106860-20-2):
                           
Empirical Formula: C22H33N3O6
Molecular Weight: 435.5139
Flash Point: 315.5 °C
Enthalpy of Vaporization: 93.67 kJ/mol
Boiling Point: 598.1 °C at 760 mmHg
Vapour Pressure: 3.73E-15 mmHg at 25 °C
SMILES: O=C(OCC)[C@@H](N[C@@H]2C(=O)N1N(CCC[C@H]1C(=O)O)CCC2)CCc3ccccc3.O
InChI: InChI=1/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
InChIKey: JQRZBPFGBRIWSN-YOTVLOEGBC

Specification

 1-(S)- cis 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, t-butyl est , its cas register number 106860-20-2. It also can be called (1S,9S)-9-[[(S)-1-Carboxy-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic Acid 9-Ethyl Ester Monohydrate ; (1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate ; (1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate ; (1S,9S)-9-{[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid hydrate (1:1) ; [1S-[1a,9a(R*)]]-9-[[1-(Ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic Acid Monohydrate ; and 6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, (1S,9S)-, hydrate (1:1) .