2-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]ethan-1-ol

• ChemBase编号: 170578
• 分子式: C8H13N3O4
• 平均质量: 215.20652
• 单一同位素质量: 215.09060591
• SMILES: c1(n(c(nc1)C)CCOCCO)[N+](=O)[O-]
• Canonical SMILES: OCCOCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C8H13N3O4/c1-7-9-6-8(11(13)14)10(7)2-4-15-5-3-12/h6,12H,2-5H2,1H3
• InChIKey: UGPDZGBXWBKFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]ethanol
• 别名: 2-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy]ethanol; Metronidazole Impurity F; 2-[2-(2-Methyl-5-nitroimidazol-1-yl)ethoxy]ethanol; O-Hydroxyethyl Metronidazole

登记号

• CAS号: 16156-94-8
• PubChem SID: 164226488
• PubChem CID: 204324

理论计算性质

• Acid pKa: 15.121206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5078193
• LogD (pH = 7.4): -0.5063051
• Log P: -0.5062857
• 摩尔折射率: 52.264 cm^3
• 极化性: 19.557808 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942280

O-Hydroxyethyl Metronidazole is the hydroxy ethyl analogue and impurity of the antiprotozoal agent Metronidazole (M338880). O-Hydroxyethyl Metronidazole as well as other 1-substituted-2-methyl-5-nitroimidazoles showed potential antitrichomonal activity.

参考文献

• Kajfez, F. et al.: J. Med. Chem., 11, 167 (1968)