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

• ChemBase编号: 157003
• 分子式: C7H11N3O3
• 平均质量: 185.18054
• 单一同位素质量: 185.08004123
• SMILES: CC(C)(c1ncc(n1C)[N+](=O)[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-methyl-5-nitro-1H-imidazol-2-yl)propan-2-ol
• IUPAC传统名: 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol
• 别名: 羟基异丙硝唑; IPZOH; Ipronidazole-OH; 2-(1-Methyl-5-nitro-1H-imidazol-2-yl)propan-2-ol; Hydroxy-ipronidazole; 2-(1-methyl-5-nitro-1H-imidazol-2-yl)propan-2-ol; 1-Methyl-2-(2’-hydroxyisopropyl)-5-nitroimidazole; 2-(1-Hydroxy-1-methylethyl)-1-methyl-5-nitroimidazole; Hydroxyipronidazole; L 12407; Hydroxy Ipronidazole; α,α,1-Trimethyl-5-nitro-1H-imidazole-2-methanol

登记号

• CAS号: 35175-14-5
• MDL号: MFCD07366663
• PubChem SID: 162251140; 24860763
• PubChem CID: 598402

理论计算性质

• Acid pKa: 13.561534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4150637
• LogD (pH = 7.4): 0.41507345
• Log P: 0.41507387
• 摩尔折射率: 44.8334 cm^3
• 极化性: 17.049358 Å^3
• 极化表面积: 81.19 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: Orange Solid
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7H11N3O3

详细说明

Sigma Aldrich - 34004

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H943535

The alcohol 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)