Product Name

  • Name

    Ternidazole

  • EINECS 214-077-5
  • CAS No. 1077-93-6
  • Article Data5
  • CAS DataBase
  • Density 1.382 g/cm3
  • Solubility
  • Melting Point 130 °C
  • Formula C7H11N3O3
  • Boiling Point 419.919 °C at 760 mmHg
  • Molecular Weight 185.183
  • Flash Point 207.76 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1077-93-6 (Ternidazole)
  • Hazard Symbols
  • Synonyms Imidazole-1-propanol,2-methyl-5-nitro- (6CI,7CI,8CI);1-(3-Hydroxypropyl)-2-methyl-5-nitroimidazole;Ternidazole;3-(2-Methyl-5-nitroimidazol-1-yl)propan-1-ol;
  • PSA 83.87000
  • LogP 1.00530

Synthetic route

2-methyl-5-nitro-1H-imidazole
696-23-1

2-methyl-5-nitro-1H-imidazole

1-chloro-3-hydroxypropane
627-30-5

1-chloro-3-hydroxypropane

1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole
1077-93-6

1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole

Conditions
ConditionsYield
In water
1,1-Diphenylmethanol
91-01-0

1,1-Diphenylmethanol

1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole
1077-93-6

1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole

1-(3-benzhydryloxy-propyl)-2-methyl-5-nitro-1H-imidazole

1-(3-benzhydryloxy-propyl)-2-methyl-5-nitro-1H-imidazole

Conditions
ConditionsYield
With toluene-4-sulfonic acid In benzene for 4h; Heating;78%

Ternidazole Specification

The CAS register number of Ternidazole is 1077-93-6. It also can be called as 2-Methyl-5-nitroimidazole-1-propanol and the IUPAC name about this chemical is 3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol. The molecular formula about this chemical is C7H11N3O3 and the molecular weight is 185.18.

Physical properties about Ternidazole are: (1)ACD/LogP: -0.10; (2)ACD/LogD (pH 5.5): -0.1; (3)ACD/LogD (pH 7.4): -0.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.88; (7)ACD/KOC (pH 7.4): 20.92; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 72.87Å2; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 45.59 cm3; (14)Molar Volume: 134 cm3; (15)Polarizability: 18.07x10-24cm3; (16)Surface Tension: 56.4 dyne/cm; (17)Enthalpy of Vaporization: 71.03 kJ/mol; (18)Boiling Point: 419.9 °C at 760 mmHg; (19)Vapour Pressure: 8.4E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cnc(n1CCCO)C
(2)InChI: InChI=1/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3
(3)InChIKey: DUOHVNSMLSPTMI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3
(5)Std. InChIKey: DUOHVNSMLSPTMI-UHFFFAOYSA-N

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