7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

• ChemBase编号: 161973
• 分子式: C19H22Cl2FN3O3
• 平均质量: 430.3006832
• 单一同位素质量: 429.10222516
• SMILES: C1CCCN(C[C@@H]1N)c1c(cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1)F.Cl
• Canonical SMILES: N[C@@H]1CCCCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1.Cl
• InChI: InChI=1S/C19H21ClFN3O3.ClH/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23;/h7,9-11H,1-6,8,22H2,(H,26,27);1H/t10-;/m1./s1
• InChIKey: PMQBICKXAAKXAY-HNCPQSOCSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC传统名: besifloxacin hydrochloride
• 别名: 7-[(3R)-3-Aminohexahydro-1H-azepin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Hydrochloride; Besifloxacin Hydrochloride; Besifloxacin HCl (Besivance)

登记号

• CAS号: 405165-61-9
• PubChem SID: 162256108
• PubChem CID: 10224595

理论计算性质

• Acid pKa: 5.6438518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.26323447
• LogD (pH = 7.4): 0.5429884
• Log P: 0.5411576
• 摩尔折射率: 101.7508 cm^3
• 极化性: 37.86723 Å^3
• 极化表面积: 86.87 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: Methanol (Sparingly)
• 外观: Pale Yellow Solid
• 熔点: >210°C (dec.)

安全信息

• 保存条件: Refrigerator

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: HCl

详细说明

Toronto Research Chemicals - B319000

A Fluoroquinolone antibiotic.

参考文献

• Ward, K., et al.: J. Oc. Pharmacol. Ther., 23, 243 (2007)
• Haas, W., et al.: Antimicrob. Ag. Chemother., 53, 3552 (2007)