4-fluoroquinoline

• ChemBase编号: 169259
• 分子式: C9H6FN
• 平均质量: 147.1490432
• 单一同位素质量: 147.04842742
• SMILES: c1ccc2c(c1)nccc2F
• Canonical SMILES: Fc1ccnc2c1cccc2
• InChI: InChI=1S/C9H6FN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: IZCUJTLKJPQFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoroquinoline
• IUPAC传统名: 4-fluoroquinoline
• 别名: 4-Fluoroquinoline

登记号

• CAS号: 394-70-7
• PubChem SID: 162263391
• PubChem CID: 196974

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2579422
• LogD (pH = 7.4): 2.2734013
• Log P: 2.2736025
• 摩尔折射率: 40.1957 cm^3
• 极化性: 16.60185 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F595885

A fluorinated quinilone that in the presence of microsomal activation exhibits some mutagenic activity in Salmonella typhimurium TA100 but showed no significant effect on unscheduled DNA synthesis (UDS) in rat hepatocytes compared to other fluoroquinones.

参考文献

• LaVoie, E.J. et al.: Carcinogenesis, 12, 217 (1991)