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62571-86-2

62571-86-2 structural image
Product Name: Captopril
Formula: C9H15NO3S
Synonyms: [2S]-1-[3-Mercapto-2-methylpropionyl]-L-proline, SQ-14225;N-[(S)-3-Mercapto-2-methylpropionyl]-L-proline;Captopril;Captopril - CAS 62571-86-2 - Calbiochem
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form White to off-white, crystalline powder
Odor Slight sulfurous odor
Melting Point 103-104
Solubility Freely soluble
LogP 0.34
Stability/Shelf Life Stable under recommended storage conditions.
Optical Rotation Specific optical rotation: -131.0 deg at 22 °C/D (c = 1.7 in ethanol)
Decomposition When heated to decomposition it emits every toxic fumes of /nitrogen oxides and sulfur oxides/
Dissociation Constants pKa1 = 3.7; pKa2 = 9.8
Collision Cross Section 142.5 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Kovats Retention Index 1926
Other Experimental Properties Generally regarded as polymorphic: stable form, MP 106 °C; unstable form MP 86 °C; also reported as MP 87-88 °C, resolidifies, second MP 104-105 °C

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Health Hazard
GHS08
GHS Hazard Statements H341:Germ cell mutagenicity
Precautionary Statement Codes P201:Obtain special instructions before use.
P308+P313:IF exposed or concerned: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 217.29 g/mol
XLogP3 0.3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 3
Exact Mass 217.07726451 g/mol
Monoisotopic Mass 217.07726451 g/mol
Topological Polar Surface Area 58.6 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 244
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Captopril is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative.

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