S-Nitrosocaptopril

HCID 129596CAS 122130-63-6
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Basic information

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

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

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)

Safety & regulation

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.

Suppliers7 total

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]

Related reactions

6 records
New reaction record

Linked notes

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