1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 59593
• 分子式: C14H11F2NO4
• 平均质量: 295.2382464
• 单一同位素质量: 295.06561428
• SMILES: n1(c2c(c(=O)c(c1)C(=O)O)cc(c(c2OC)F)F)C1CC1
• Canonical SMILES: COc1c(F)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C14H11F2NO4/c1-21-13-10(16)9(15)4-7-11(13)17(6-2-3-6)5-8(12(7)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)
• InChIKey: WQJZXSSAMGZVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• 别名: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic Acid; 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• CAS号: 112811-72-0
• MDL号: MFCD05864420
• PubChem SID: 162064356
• PubChem CID: 7019465

理论计算性质

• Acid pKa: 5.6691003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7418308
• LogD (pH = 7.4): 0.23435804
• Log P: 1.9664025
• 摩尔折射率: 69.435 cm^3
• 极化性: 25.353115 Å^3
• 极化表面积: 66.84 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

• 外观: Off-White to Light-Yellow Powder
• 熔点: 192-194°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - C988650

Moxifloxacin intermediate.