- 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+/m0/s1
- InChI Key
- FAKRSMQSSFJEIM-NKWVEPMBSA-N
- Formula
- C9H15NO3S
- SMILES
- CC(CS)C(=O)N1CCCC1C(=O)O
- Molecular Weight1
- 217.28
- CAS
- 62571-86-2
- Other Names
-
- (-)-Captopril
- (2S)-1-(3-Mercapto-2-methylpropionyl)-L-proline
- 1-((2S)-3-Mercapto-2-methylpropionyl)-L-proline
- 1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline
- 1-(D-3-Mercapto-2-methyl-1-oxopropyl)-L-proline
- 1-Pyrrolidinecarboxylic acid, 1-(D-3-mercapto-2-methyl-1-propionyl)-, L-(S,S)-
- 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-L-proline
- Acediur
- Aceplus
- Acepress
- Acepril
- Alopresin
- Capoten
- Captolane
- Captopryl
- Captoril
- Cesplon
- D-2-Methyl-3-mercaptopropanoyl-L-proline
- D-3-Mercapto-2-methylpropanoyl-L-proline
- Dilabar
- Garranil
- Hipertil
- L-Proline, 1-(3-mercapto-2-methyl-1-oxopropyl)-, (S)-
- L-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-
- Lopirin
- Lopril
- SA 333
- SQ 14,225
- SQ 14225
- Tensobon
- Tensoprel
- l-Captopril
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| logPoct/wat | 0.628 | Crippen Calculated Property | |
| McVol | 162.150 | ml/mol | McGowan Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 20.38 | kJ/mol | 379.50 | NIST |
Similar Compounds
Find more compounds similar to Captopril.
Mixtures
- 2-Propanol + Captopril
- Captopril + Acetone
- Acetonitrile + Captopril
- Captopril + Acetic acid, methyl ester
- Captopril + Ethyl Acetate
- Captopril + Acetic acid, butyl ester
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Solubility of Captopril in 2-Propanol, Acetone, Acetonitrile, Methyl Acetate, Ethyl Acetate, and Butyl Acetate
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.