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Basic Information
CAS No.: 83993-06-0
Name: Captopril-D7
Molecular Structure:
Molecular Structure of 83993-06-0 (Captopril-D7)
Formula: C9H8D7NO3S
Molecular Weight: 224.33
Synonyms: Captopril-D7; SQ-14225-d7;(2S)-1-(3-Marcapto-2-methyl-1-oxopionyl]-L-proline-2,3,3,4,4,5,5-d7
Density: 1.314 g/cm3
Melting Point: 103-104°C
Boiling Point: 427.043 °C at 760 mmHg
Flash Point: 212.068 °C
PSA: 96.41000
LogP: 0.56580
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  • L-Proline-2,3,3,4,4,5,5-d7,1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)- (9CI)

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    L-Proline-2,3,3,4,4,5,5-d7,1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)- (9CI)

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Specification

The Captopril-D7, with CAS registry number 83993-06-0, belongs to the following product categories: (1)Inhibitors; (2)Intermediates & Fine Chemicals; (3)Isotope Labeled Compounds; (4)Pharmaceuticals. It has the systematic name of (2S)-2,3,3,4,4,5,5-heptadeuterio-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid. And the chemical formula of this chemical is C9H8D7NO3S.

Physical properties of Captopril-D7: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.133; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.01; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 96.41 Å2; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 54.447 cm3; (14)Molar Volume: 170.716 cm3; (15)Polarizability: 21.584×10-24cm3; (16)Surface Tension: 54.338 dyne/cm; (17)Enthalpy of Vaporization: 74.791 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H][C@]1(C(C(C(N1C(=O)[C@H](C)CS)([2H])[2H])([2H])[2H])([2H])[2H])C(=O)O
(2)InChI: InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/i2D2,3D2,4D2,7D
(3)InChIKey: FAKRSMQSSFJEIM-CTRZRDPSFW
(4)Std. InChI: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1/i2D2,3D2,4D2,7D
(5)Std. InChIKey: FAKRSMQSSFJEIM-CTRZRDPSSA-N