2-[4-(3,4-dimethoxyphenyl)-3-fluorophenyl]propanoic acid

• ChemBase编号: 167813
• 分子式: C17H17FO4
• 平均质量: 304.3128832
• 单一同位素质量: 304.11108724
• SMILES: c1cc(c(cc1c1c(cc(cc1)C(C)C(=O)O)F)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1ccc(cc1F)C(C(=O)O)C
• InChI: InChI=1S/C17H17FO4/c1-10(17(19)20)11-4-6-13(14(18)8-11)12-5-7-15(21-2)16(9-12)22-3/h4-10H,1-3H3,(H,19,20)
• InChIKey: LOLOPVAXJOQCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,4-dimethoxyphenyl)-3-fluorophenyl]propanoic acid
• IUPAC传统名: 2-[4-(3,4-dimethoxyphenyl)-3-fluorophenyl]propanoic acid
• 别名: 2-Fluoro-3',4'-dihydroxy-α-methyl-[1,1'-biphenyl]-4-acetic Acid Dimethyl Ester; 2-(3',4'-Dihydroxy-2-fluoro-4-biphenylyl) Propionic Acid Dimethyl Ester; 2-Fluoro-3',4'-dimethoxy-α-methyl-[1,1'-biphenyl]-4-acetic Acid; 3',4'-Dimethoxy Flurbiprofen

登记号

• CAS号: 1346601-72-6
• PubChem SID: 162261946
• PubChem CID: 70345523

理论计算性质

• Acid pKa: 3.9394236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.060845
• LogD (pH = 7.4): 0.4357873
• Log P: 3.628565
• 摩尔折射率: 80.2191 cm^3
• 极化性: 31.99748 Å^3
• 极化表面积: 55.76 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: Methanol
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - D452770

A metabolite of Flurbiprofen (F598700).

参考文献

• Cefali, E.A., et al.: J. Clin. Pharmacol., 31, 808 (1991)
• Knadler, M., et al.: Br. J. Clin. Pharmacol., 33, 369 (1991)
• Tsunematsu, H., et al.: J. Drug Target., 2, 517 (1991)