S-Nitrosocaptopril
Basic information
- CAS
122130-63-6- Standard SMILES
C[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
HNIULCDUASSKOM-RQJHMYQMSA-N- Molecular formula
- C9H14N2O4S
- Average molar mass
- 246.29 g/mol
- Monoisotopic mass
- 246.06742811
Overview
manifests nitrovasodilatory activity, inhibits angiotensin converting enzyme activity & inhibits platelet aggregation
Names & identifiers
- Preferred name
- S-Nitrosocaptopril
- IUPAC
- (2S)-1-[(2S)-2-methyl-3-nitrososulfanylpropanoyl]pyrrolidine-2-carboxylic acid
- English name
- S-nitrosocaptopril
- Molecular formula
- C9H14N2O4S
- Molecular weight
- 246.28
Names & synonyms
S-Nitrosocaptopril122130-63-6DTXSID20153527L-Proline, 1-(2-methyl-3-(nitrosothio)-1-oxopropyl)-, (S)-RefChem:180702DTXCID3076018(2S)-1-[(2S)-2-methyl-3-nitrososulfanylpropanoyl]pyrrolidine-2-carboxylic acidL-Proline, 1-[(2S)-2-methyl-3-(nitrosothio)-1-oxopropyl]-S-Nitrosocaptopril (Stabilized with 50% Water)1-[(2S)-2-Methyl-3-(nitrosothio)-1-oxopropyl]-L-prolineSCHEMBL3911398HNIULCDUASSKOM-RQJHMYQMSA-N
Show more names
Captopril Impurity 22
MFCD008872561-[(2S)-2-Methyl-3-(nitrososulfanyl)propanoyl]-L-proline(2S)-1-[(2S)-2-METHYL-3-(NITROSOSULFANYL)PROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID(2S)-1-[(2S)-2-methyl-3-nitrososulfanyl-propanoyl]pyrrolidine-2-carboxylic acid
Database identifiers
- CAS
122130-63-6- PubChem CID
- 129596
- DTXSID
DTXSID20153527
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Boiling point
- 470.9 · 470.9±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, Under inert atmosphere
- solubility
- DMSO (Slightly), Water (Slightly), Methanol
- form
- Red crystals.
- pka
- 3.52 · 3.52±0.20(Predicted)
- color
- Pink
- Stability
- Hygroscopic
- Toxicity
- 2000 mg/kg · TDLo orl-rat: 2000 mg/kg FCTOD7 39,1135,2001
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- TDLo orl-rat: 2000 mg/kg FCTOD7 39,1135,2001
Chemistry & industry
Applications
UsesS-Nitrosocaptopril is an ACE inhibitor and NO donor.
Related reactions
6 records
Compound notes
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