4-methylbenzene-1-sulfonic acid 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid hydrate

• ChemBase编号: 178754
• 分子式: C26H25F3N4O7S
• 平均质量: 594.5595096
• 单一同位素质量: 594.13960482
• SMILES: c1(c(cc2c(n1)n(cc(c2=O)C(=O)O)c1ccc(cc1F)F)F)N1CC(CC1)N.c1cc(ccc1S(=O)(=O)O)C.O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F.O
• InChI: InChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2
• InChIKey: SSULTCPIIYRGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylbenzene-1-sulfonic acid 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid hydrate
• IUPAC传统名: toluenesulfonic acid tosufloxacin hydrate
• 别名: 7-(3-Amino-1-pyrrolidinyl)-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Toluenesulfonate Hydrate; Tosufloxacin Tosylate; A-64730; T-3262; Ozax; Tosuxacin; Tosufloxacin Toluenesulfonate Hydrate

登记号

• CAS号: 115964-29-9
• PubChem SID: 164234664
• PubChem CID: 5282468

理论计算性质

• Acid pKa: 5.4128027
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2750288
• LogD (pH = 7.4): 0.4727134
• Log P: 0.46834496
• 摩尔折射率: 98.3464 cm^3
• 极化性: 35.703857 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 251-252°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T549500

Useful as a therapeutic antimicrobial for the treatment of respiratory infections.

参考文献

• Pandey, S., et al.: J. Environ. Biol., 14, 267 (1993)
• Halling-Sorensen, B., et al.: J. Antimicrob. Chemother., 46, 53 (1993)
• Kim, S., et al.: Environ. Sci. Technol., 41(1993)
• 50 (2007)