2-[3-(4-methylbenzoyl)phenyl]propanoic acid

• ChemBase编号: 173869
• 分子式: C17H16O3
• 平均质量: 268.30714
• 单一同位素质量: 268.10994437
• SMILES: c1c(ccc(c1)C(=O)c1cccc(c1)C(C)C(=O)O)C
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H16O3/c1-11-6-8-13(9-7-11)16(18)15-5-3-4-14(10-15)12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
• InChIKey: PXERNXYPPAUBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methylbenzoyl)phenyl]propanoic acid
• IUPAC传统名: 2-[3-(4-methylbenzoyl)phenyl]propanoic acid
• 别名: α-Methyl-3-(4-methylbenzoyl)benzeneacetic Acid; rac-4'-Methyl Ketoprofen

登记号

• CAS号: 107257-20-5
• PubChem SID: 164229779
• PubChem CID: 577332

理论计算性质

• Log P: 4.1267548
• 摩尔折射率: 77.5568 cm^3
• 极化性: 29.770634 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.909262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5299857
• LogD (pH = 7.4): 0.91797334

详细说明

Toronto Research Chemicals - M315080

An impurity of Ketoprofen (K200800).

参考文献

• Pietta, P. et al.: J. Chrom., 387, 525 (1987)
• Ueno, K., et al.: J. Med. Chem., 19, 941 (1987)
• Liversidge, G.G., Anal. Profiles Drug Subs., 10, 443 (1987)