-
Name
BENAZEPRILAT
- EINECS
- CAS No. 86541-78-8
- Article Data6
- CAS DataBase
- Density 1.34 g/cm3
- Solubility
- Melting Point 270-272°C
- Formula C22H24N2O5
- Boiling Point 711.3 °C at 760 mmHg
- Molecular Weight 396.443
- Flash Point 384 °C
- Transport Information
- Appearance Crystalline Solid
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1H-1-Benzazepine-1-aceticacid, 3-[(1-carboxy-3-phenylpropyl)amino]-2,3,4,5-tetrahydro-2-oxo-,[S-(R*,R*)]-;Benazeprilat;Benazeprilate;CGS 14831;
- PSA 106.94000
- LogP 2.55050
Benazeprilat Specification
The Benazeprilat with the CAS number 86541-78-8 is also called 1H-1-Benzazepine-1-aceticacid, 3-[[(1S)-1-carboxy-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-, (3S)-. The IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid. Its molecular formula is C22H24N2O5. This chemical belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Metabolites; (3)Pharmaceuticals. It is a metabolite of Benazepril, which is used as an antihypertensive.
The properties of the chemical are: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 76.15Å2; (11)Index of Refraction: 1.643; (12)Molar Refractivity: 106.62 cm3; (13)Molar Volume: 294.8 cm3; (14)Polarizability: 42.27×10-24cm3; (15)Surface Tension: 68 dyne/cm; (16)Enthalpy of Vaporization: 109.2 kJ/mol; (17)Vapour Pressure: 3.09×10-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N[C@@H]2C(=O)N(c1ccccc1CC2)CC(=O)O)CCc3ccccc3
(2)InChI: InChI=1/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1
(3)InChIKey: MADRIHWFJGRSBP-ROUUACIJBC
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