7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

• ChemBase编号: 166217
• 分子式: C15H17ClFN3O3
• 平均质量: 341.7651832
• 单一同位素质量: 341.09424732
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)F)NCCN.Cl
• Canonical SMILES: NCCNc1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O.Cl
• InChI: InChI=1S/C15H16FN3O3.ClH/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22;/h5-8,18H,1-4,17H2,(H,21,22);1H
• InChIKey: ODOFTUIHVVTJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC传统名: 7-[(2-aminoethyl)amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid hydrochloride
• 别名: BAY-r 3964, M1-Ciprofloxacin, 7-[(2-Aminoethyl)amino]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; Enrofloxacin Imp. G (EP), HCl; Desethylene Ciprofloxacin, Hydrochloride

登记号

• CAS号: 528851-31-2
• PubChem SID: 162260350
• PubChem CID: 69239765

理论计算性质

• Acid pKa: 5.7391353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.91764
• LogD (pH = 7.4): -1.6007942
• Log P: -1.606473
• 摩尔折射率: 80.899 cm^3
• 极化性: 29.326038 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White to Off-White Solid
• 熔点: >240°C dec.

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D289150

A metabolite of the fluorinated quinolone antibacterial Ciprofloxacin.