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| CAS No.: | 166734-83-4 |
|---|---|
| Name: | (S)-Ornidazole |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C7H10ClN3O3 |
| Molecular Weight: | 219.628 |
| Synonyms: | 1H-Imidazole-1-ethanol,a-(chloromethyl)-2-methyl-5-nitro-,(S)-;(-)-Ornidazole;(-)-Tiberal;(S)-(-)-Ornidazole;(S)-Ornidazole;Levo-ornidazole; |
| Density: | 1.53g/cm3 |
| Boiling Point: | 443.2 °C at 760 mmHg |
| Flash Point: | 221.9 °C |
| PSA: | 83.87000 |
| LogP: | 1.22260 |
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- Total:24 Page 1 of 1 1
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Specification
The 1H-Imidazole-1-ethanol,a-(chloromethyl)-2-methyl-5-nitro-,(aS)-, with CAS registry number 166734-83-4, has the systematic name of 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol. Besides this, it is also called (S)-Ornidazole. And the chemical formula of this chemical is C7H10ClN3O3.
Physical properties of 1H-Imidazole-1-ethanol,a-(chloromethyl)-2-methyl-5-nitro-,(aS)-: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1.95; (6)ACD/BCF (pH 7.4): 1.95; (7)ACD/KOC (pH 5.5): 56.06; (8)ACD/KOC (pH 7.4): 56.15; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.87 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 50.19 cm3; (15)Molar Volume: 143.3 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 221.9 °C; (20)Enthalpy of Vaporization: 73.86 kJ/mol; (21)Boiling Point: 443.2 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cnc(n1CC(O)CCl)C
(2)InChI: InChI=1/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
(3)InChIKey: IPWKIXLWTCNBKN-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
(5)Std. InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N