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

S-Nitrosocaptopril Chemical Properties

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

S-Nitrosocaptopril 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.

S-Nitrosocaptopril Safety Profile

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

S-Nitrosocaptopril Specification

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

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