7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

• ChemBase编号: 67110
• 分子式: C12H8ClFN2O3
• 平均质量: 282.6549232
• 单一同位素质量: 282.02074803
• SMILES: n1(cc(c(=O)c2cc(c(nc12)Cl)F)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(n2)Cl)F
• InChI: InChI=1S/C12H8ClFN2O3/c13-10-8(14)3-6-9(17)7(12(18)19)4-16(5-1-2-5)11(6)15-10/h3-5H,1-2H2,(H,18,19)
• InChIKey: OXNZWNNMJBOZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
• IUPAC传统名: 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• 别名: 3-Carboxy-7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro[1,8]naphthyridine; 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic Acid; 1-Cyclopropyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

登记号

• CAS号: 100361-18-0
• MDL号: MFCD08458865
• PubChem SID: 162032846
• PubChem CID: 11055142

理论计算性质

• Acid pKa: 5.4151716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8370228
• LogD (pH = 7.4): 0.20529489
• Log P: 2.1823788
• 摩尔折射率: 66.7781 cm^3
• 极化性: 24.214628 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - C365115

Gemifloxacin intermediate as antibacterial agent.

参考文献

• Hoshino, K., et al.: Antimicrob. Agents Chemother., 38, 2623 (1994)
• Sanchez, J., et al.: J. Med. Chem., 38, 4478 (1994)
• Hong, C., et al.: Bioorg. Med. Chem. Lett., 8, 221 (1994)
• Zhanel, G., et al.: Drugs, 62, 13 (1994)