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13551-92-3

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Basic Information
CAS No.: 13551-92-3
Name: 1,2-PROPANEDIOL, 3-(2-NITRO-1H-IMIDAZOL-1-YL)-
Article Data: 8
Molecular Structure:
Molecular Structure of 13551-92-3 (1,2-PROPANEDIOL, 3-(2-NITRO-1H-IMIDAZOL-1-YL)-)
Formula: C6H9 N3 O4
Molecular Weight: 187.155
Synonyms: 1,2-Propanediol,3-(2-nitroimidazol-1-yl)- (8CI); 3-(2-Nitroimidazol-1-yl)-1,2-propanediol;Demethylmisonidazole; Desmethylmisonidazole; NSC 261036; Ro 5-9963; SR 1530; SR1530 (imidazole)
Density: 1.61g/cm3
Boiling Point: 521.5°Cat760mmHg
Flash Point: 269.2°C
Safety: Moderately toxic by intravenous and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 104.10000
LogP: -0.33230
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Chemistry

Empirical Formula of Desmethylmisonidazole (CAS NO.13551-92-3): C6H9N3O4
Molecular Weight: 187.1534 g/mol
EINECS: 236-932-1 
Index of Refraction: 1.643
Density: 1.61 g/cm3
Flash Point: 269.2 °C
Enthalpy of Vaporization: 83.67 kJ/mol
Boiling Point: 521.5 °C at 760 mmHg
Vapour Pressure: 1.05E-11 mmHg at 25 °C
Structure of Desmethylmisonidazole (CAS NO.13551-92-3):
                               
IUPAC Name: 3-(2-Nitroimidazol-1-yl)propane-1,2-diol
Canonical SMILES: C1=CN(C(=N1)[N+](=O)[O-])CC(CO)O
InChI: InChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2
InChIKey: NUGLIYXAARVRPQ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-klp 20 µmol/L/20H

     MUREAV    Mutation Research. 66 (1979),207.
2.    

otr-mus:emb 1 mmol/L/3D-C

     45OJAG    Radiation Sensitizers: Their Use in the Clinical Management of Cancer Brady, L.W., ed.,New York, NY.: Masson Publishing USA, Inc.,1980,146.
3.    

orl-rat LD50:5076 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB81-121212 .
4.    

ivn-rat LD50:2532 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB81-121212 .
5.    

ipr-mus LD50:2730 mg/kg

     RAREAE    Radiation Research. 91 (1982),186.
6.    

ivn-dog LDLo:1800 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) No. PB81-121204 .

Safety Profile

Moderately toxic by intravenous and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Desmethylmisonidazole (CAS NO.13551-92-3) also can be called Demethylmisonidazole ; 1,2-Propanediol, 3-(2-nitro-1H-imidazol-1-yl)-, (9CI) ; and 3-(2-Nitroimidazol-1-yl)-1,2-propanediol .