1-cyclopropyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 169373
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)F)N1CCN(CC1)C=O
• Canonical SMILES: O=CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c19-14-7-12-15(8-16(14)21-5-3-20(10-23)4-6-21)22(11-1-2-11)9-13(17(12)24)18(25)26/h7-11H,1-6H2,(H,25,26)
• InChIKey: KCXCSXLUYCTARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• 别名: Formylciprofloxacin (M4); 1-Cyclopropyl-6-fluoro-7-(4-formyl-1-piperazinyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; Formyl Ciprofloxacin

登记号

• CAS号: 93594-39-9
• PubChem SID: 162263505
• PubChem CID: 4182953

理论计算性质

• Acid pKa: 6.0597453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0090548
• LogD (pH = 7.4): -0.24212442
• Log P: 1.114731
• 摩尔折射率: 93.0148 cm^3
• 极化性: 33.862663 Å^3
• 极化表面积: 81.16 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: DMSO; Hot Methanol; Hot Water
• 外观: Pale Yellow Solid
• 熔点: >280°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F698950

A metabolite of the fluorinated quinolone antibacterial Ciprofloxacin.

参考文献

• Tiefenbacher, E., et al.: J. Pharm. Sci., 83, 463 (1994)
• Parshikov, I., et al.: App. Microbiol. Biotechnol., 56, 474 (1994)