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122130-63-6

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Basic Information
CAS No.: 122130-63-6
Name: S-nitrosocaptopril
Article Data: 1
Molecular Structure:
Molecular Structure of 122130-63-6 (S-nitrosocaptopril)
Formula: C9H14 N2 O4 S
Molecular Weight: 246.287
Synonyms: L-Proline,1-[2-methyl-3-(nitrosothio)-1-oxopropyl]-, (S)-; S-Nitrosocaptopril
Density: 1.47g/cm3
Boiling Point: 470.9°Cat760mmHg
Flash Point: 238.6°C
Hazard Symbols: Moderately toxic by ingestion.
Safety: Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 112.34000
LogP: 1.05060
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Chemistry

Molecule structure of S-Nitrosocaptopril (CAS NO.122130-63-6) :

IUPAC Name: (2S)-1-[(2S)-2-methyl-3-nitrososulfanylpropanoyl]pyrrolidine-2-carboxylic acid 
Molecular Weight: 246.28346 g/mol
Molecular Formula: C9H14N2O4S 
Density: 1.47 g/cm3
Boiling Point: 470.9 °C at 760 mmHg 
Flash Point: 238.6 °C
Index of Refraction: 1.629
Molar Refractivity: 59.51 cm3
Molar Volume: 167.2 cm3
Polarizability: 23.59×10-24 cm3
Surface Tension: 59.9 dyne/cm  
Enthalpy of Vaporization: 80.36 kJ/mol
Vapour Pressure: 3.63E-10 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Exact Mass: 246.067428
MonoIsotopic Mass: 246.067428
Topological Polar Surface Area: 87
Heavy Atom Count: 16
Complexity: 297
Defined Atom StereoCenter Count: 2
Canonical SMILES: CC(CSN=O)C(=O)N1CCCC1C(=O)O
Isomeric SMILES: C[C@H](CSN=O)C(=O)N1CCC[C@H]1C(=O)O
InChI: InChI=1S/C9H14N2O4S/c1-6(5-16-10-15)8(12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-,7+/m1/s1
InChIKey of S-Nitrosocaptopril (CAS NO.122130-63-6) : HNIULCDUASSKOM-RQJHMYQMSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:2078 mg/kg

     FCTOD7    Food and Chemical Toxicology. 39 (2001),1135.
2.    

ipr-mus LD50:674 mg/kg

     FCTOD7    Food and Chemical Toxicology. 39 (2001),1135.
3.    

orl-rat TDLo:2000 mg/kg

     FCTOD7    Food and Chemical Toxicology. 39 (2001),1135.

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic vapors of NOx and SOx.

Specification

 S-Nitrosocaptopril (CAS NO.122130-63-6) is also called L-Proline, 1-(2-methyl-3-(nitrosothio)-1-oxopropyl)-, (S)- .