1-[2-(ethylsulfanyl)ethyl]-2-methyl-4-nitro-1H-imidazole

• ChemBase编号: 168769
• 分子式: C8H13N3O2S
• 平均质量: 215.27272
• 单一同位素质量: 215.07284767
• SMILES: c1n(c(nc1[N+](=O)[O-])C)CCSCC
• Canonical SMILES: [O-][N+](=O)c1cn(c(n1)C)CCSCC
• InChI: InChI=1S/C8H13N3O2S/c1-3-14-5-4-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
• InChIKey: URMLZBFXWXJFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)ethyl]-2-methyl-4-nitro-1H-imidazole
• IUPAC传统名: 1-[2-(ethylsulfanyl)ethyl]-2-methyl-4-nitroimidazole
• 别名: 1-[2-(Ethylthio)ethyl]-2-methyl-4-nitroimidazole; 1-[2-(Ethylthio)ethyl]-2-methyl-4-nitro-1H-imidazole

登记号

• CAS号: 13230-19-8
• PubChem SID: 162262901
• PubChem CID: 14930371

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7813551
• LogD (pH = 7.4): 1.7813574
• Log P: 1.7813574
• 摩尔折射率: 57.9121 cm^3
• 极化性: 21.187748 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E926765

1-[2-(Ethylthio)ethyl]-2-methyl-4-nitro-1H-imidazole is an impurity of Tinidazole (T443900).

参考文献

• Patel, R.B., et al.: Indian Drugs, 18, 76 (1980)