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Cas Database |
| Name |
Ternidazole |
EINECS | 214-077-5 |
| CAS No. | 1077-93-6 | Density | 1.382 g/cm3 |
| PSA | 83.87000 | LogP | 1.00530 |
| Solubility | N/A | 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 | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 5 |
Ternidazole Synthetic route
- 696-23-1
2-methyl-5-nitro-1H-imidazole
- 627-30-5
1-chloro-3-hydroxypropane
- 1077-93-6
1-(3-hydroxypropyl)-2-methyl-5-nitro-1H-imidazole
| Conditions | Yield |
|---|---|
| In water |
| Conditions | Yield |
|---|---|
| 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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