7-[(1R,5S,6R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid

• ChemBase编号: 154680
• 分子式: C21H19F3N4O6S
• 平均质量: 512.4589696
• 单一同位素质量: 512.09774001
• SMILES: CS(=O)(=O)O.c1cc(c(cc1F)F)n1cc(c(=O)c2c1nc(c(c2)F)N1C[C@@H]2[C@H](C1)[C@H]2N)C(=O)O
• Canonical SMILES: CS(=O)(=O)O.N[C@@H]1[C@@H]2[C@H]1CN(C2)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16+
• InChIKey: DYNZICQDCVYXFW-AHZSKCOESA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5S,6R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid; 7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
• IUPAC传统名: methanesulfonic acid; trovafloxacin; 7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
• 别名: CP 99219; CP 99219-27; Trovafloxacin Monomethanesulfonate; Trovan; Trovafloxacin Mesylate; 7-[(1α,5α,6α)-6-Amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Methanesulfonate; (1α,5α,6α)-7-(6-Amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid methanesulfonate; CP-99219-27; Trovafloxacin methanesulfonate; Trovafloxacin mesylate

登记号

• CAS号: 147059-75-4
• MDL号: MFCD00913361
• PubChem SID: 162248818
• PubChem CID: 62960

理论计算性质

• Acid pKa: 5.4131193
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.057143982
• LogD (pH = 7.4): 0.13973176
• Log P: 0.13645041
• 摩尔折射率: 101.0404 cm^3
• 极化性: 36.818485 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; DMSO: >10 mg/mL; Methanol (Sparingly)
• 外观: White Solid; white to off-white powder
• 熔点: >250°C (dec.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: QN2791250
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 63-34
• 安全公开号: 26-36-45
• GHS危险品标识: GHS05; GHS08
• GHS警示词: Danger
• GHS危险声明: H314-H361
• GHS警示性声明: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1759 8/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C20H15F3N4O3 · CH3SO3H

详细说明

Sigma Aldrich - PZ0015

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
Trovafloxacin mesylate is a broad spectrum antibiotic. Trovafloxacin mesylate blocks the activity of DNA gyrase and topoisomerase IV, enzymes essential in the repliction, transcription, and repair of bacterial DNA.

Toronto Research Chemicals - T893000

Fluorinated quinolone antibacterial. Trovafloxacin mesylate blocks the activity of DNA gyrase and topoisomerase IV, enzymes essential in the repliction, transcription, and repair of bacterial DNA.

参考文献

• Neu, H.C., et al.: Clin. Antimicrob. Agents Chemother., 38, 2615 (1994)
• Liguori, M.J., et al.: Hepatology, 41, 177 (1994)