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95399-71-6

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Basic Information
CAS No.: 95399-71-6
Name: FOSINOPRILAT
Article Data: 2
Molecular Structure:
Molecular Structure of 95399-71-6 (FOSINOPRILAT)
Formula: C23H34NO5P
Molecular Weight: 435.5
Synonyms: Fosinoprilat;Fosinoprilic acid;SQ 27519;L-Proline,4-cyclohexyl-1-[[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-, (4S)- (9CI);L-Proline, 4-cyclohexyl-1-[[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-, trans-;Fosfenopril;
Density: 1.238 g/cm3
Melting Point: >300 °C
Boiling Point: 728.9 °C at 760 mmHg
Flash Point: 394.6 °C
PSA: 104.72000
LogP: 4.09960
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Specification

The L-Proline,4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-, (4S)-, with the CAS registry number 95399-71-6, is also known as L-Proline, 4-cyclohexyl-1-[[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-, trans-. It belongs to the product categories of Various Metabolites; Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its classification codes are Angiotensin-converting Enzyme Inhibitors; Anti-arrhythmia Agents; Antihypertensive; Antihypertensive Agents; Cardiovascular Agents; Enzyme Inhibitors; Protease Inhibitors. This chemical's molecular formula is C23H34NO5P and molecular weight is 435.49. What's more, its IUPAC name is (2S,4S)-4-Cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid. Besides, this chemical is white crystalline solid. In addition, it can be used as a metabolite of Fosinopril and a phosphinic acid containing angiotensin converting enzyme (ACE) inhibitor. 

Physical properties about the L-Proline,4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphinyl]acetyl]-, (4S)- are: (1)ACD/LogP: 4.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): -0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 82.72 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 114.46 cm3; (15)Molar Volume: 351.7 cm3; (16)Polarizability: 45.37×10-24 cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 394.6 °C; (20)Enthalpy of Vaporization: 111.7 kJ/mol; (21)Boiling Point: 728.9 °C at 760 mmHg; (22)Vapour Pressure: 2.64E-22 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N2[C@H](C(=O)O)C[C@@H](C1CCCCC1)C2)CP(=O)(O)CCCCc3ccccc3
(2) InChI: InChI=1/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
(3) InChIKey: WOIWWYDXDVSWAZ-RTWAWAEBBK