2-[1-(2H3)methyl-5-nitro-1H-imidazol-2-yl]propan-2-ol

• ChemBase编号: 170674
• 分子式: C7H11N3O3
• 平均质量: 185.18054
• 单一同位素质量: 185.08004123
• SMILES: c1c(n(c(n1)C(O)(C)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(n1C)C(O)(C)C
• InChI: InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3
• InChIKey: DTHPMNDYKOSVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(^2H₃)methyl-5-nitro-1H-imidazol-2-yl]propan-2-ol
• IUPAC传统名: 2-[1-(^2H₃)methyl-5-nitroimidazol-2-yl]propan-2-ol
• 别名: α,α-Dimethyl-1-(methyl-d3)-5-nitro-1H-imidazole-2-methanol; 1-(Methyl-d3)-2-(2’-hydroxyiso-propyl)-5-nitroimidazole; 2-(1-Hydroxy-1-methylethyl)-1-(methyl-d3)-5-nitroimidazole; Hydroxyipronidazole-d3; L 12407-d3; Hydroxy Ipronidazole-d3

登记号

• CAS号: 1156508-86-9
• PubChem SID: 164226584
• PubChem CID: 71749080

理论计算性质

• Acid pKa: 13.583581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41503772
• LogD (pH = 7.4): 0.41507313
• Log P: 0.41507387
• 摩尔折射率: 45.8376 cm^3
• 极化性: 17.124151 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H943537

The alcohol labelled metabolite of Ipronidazole (I747000).

参考文献

• MacDonald, A., et al.: J. Agric. Food Chem., 19, 1222 (1971)
• Granelli, K., et al.: Anal. Chim. Acta, 586, 289 (1971)