62571-86-2
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
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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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 |
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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 |
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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.