2-(2-METHYL-4-NITRO-IMIDAZOL-1-YL)-ETHANOL

The 1H-Imidazole-1-ethanol,2-methyl-4-nitro-, with the CAS registry number 705-19-1, is also known as Isometronidazole. This chemical's molecular formula is C₆H₉N₃O₃ and molecular weight is 171.15396. What's more, its IUPAC name is 2-(2-Methyl-4-nitroimidazol-1-yl)ethanol. Its classification code is Mutation Data.

Physical properties about 1H-Imidazole-1-ethanol,2-methyl-4-nitro-: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.43; (8)ACD/KOC (pH 7.4): 23.43; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.87 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 40.98 cm³; (15)Molar Volume: 117.8 cm³; (16)Surface Tension: 60.4 dyne/cm ; (17)Density: 1.45 g/cm³; (18)Flash Point: 199 °C; (19)Enthalpy of Vaporization: 69.28 kJ/mol; (20)Boiling Point: 405.4 °C at 760 mmHg; (21)Vapour Pressure: 2.67E-07 mmHg at 25 °C.

Preparation of 1H-Imidazole-1-ethanol,2-methyl-4-nitro-: It can be obtained by 2-Methyl-4-nitro-1(3)H-imidazole and 2-Chloro-ethanol. The reaction occurs with reagents K₂CO₃, TBAB and solvent H₂O at temperature of 70-80°C for 2 hours. The yield is 94%.

Uses of 1H-Imidazole-1-ethanol,2-methyl-4-nitro-: it is used to produce other chemicals. For example, it can react with 2-Amino-ethanethiol to get 2-[5-(2-Amino-ethylsulfanyl)-2-methyl-imidazol-1-yl]-ethanol. The reaction occurs with solvent H₂O at temperature of 160°C for 17 hours. The yield is 64%.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1nc(n(c1)CCO)C
(2) InChI: InChI=1/C6H9N3O3/c1-5-7-6(9(11)12)4-8(5)2-3-10/h4,10H,2-3H2,1H3
(3) InChIKey: RSXWJXPKLRYMHW-UHFFFAOYAB