1-(2-methyl-5-nitro-1H-imidazol-1-yl)(2H6)propan-2-ol

• ChemBase编号: 177723
• 分子式: C7H11N3O3
• 平均质量: 185.18054
• 单一同位素质量: 185.08004123
• SMILES: c1nc(n(c1[N+](=O)[O-])CC(O)C)C
• Canonical SMILES: CC(Cn1c(C)ncc1[N+](=O)[O-])O
• InChI: InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3
• InChIKey: KPQZUUQMTUIKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-nitro-1H-imidazol-1-yl)(^2H₆)propan-2-ol
• IUPAC传统名: 1-(2-methyl-5-nitroimidazol-1-yl)(^2H₆)propan-2-ol
• 别名: α,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol-d6; 1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol-d6; Flagentyl-d6; PM 185184-d6; RP 14539-d6; Secnidazole-d6

登记号

• PubChem SID: 164233633
• PubChem CID: 71752172

理论计算性质

• Acid pKa: 15.158427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0442613
• LogD (pH = 7.4): -0.04275446
• Log P: -0.0427352
• 摩尔折射率: 45.6393 cm^3
• 极化性: 17.055841 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 73-75°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S225002

Labelled Secnidazole (S225000). Analog of Metronidazole. Antiamebic. Antiprotozoal (Trichomonas).

参考文献

• Cosar, C., et al.: Arzneim.-Forsch., 16, 23 (1966)
• Videau, D., et al.: Br. J. Vener. Dis., 54, 77 (1966)
• Symonds, J., et al.: J. Antimicrob. Chemother., 5, 484 (1966)