3-(1-carboxyethyl)benzoic acid

• ChemBase编号: 163772
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: c1c(cc(cc1)C(C)C(=O)O)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-6(9(11)12)7-3-2-4-8(5-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)
• InChIKey: RIXOZEBXQQUHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-carboxyethyl)benzoic acid
• IUPAC传统名: 3-(1-carboxyethyl)benzoic acid
• 别名: rac-3-Carboxy-α-methyl-benzeneacetic Acid; 3-Carboxy-α-methylbenzeneacetic Acid(Ketoprofen Impurity)

登记号

• CAS号: 68432-95-1
• PubChem SID: 162257907
• PubChem CID: 44398682

理论计算性质

• Acid pKa: 3.5287755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4625401
• LogD (pH = 7.4): -4.6287675
• Log P: 1.8115633
• 摩尔折射率: 49.1963 cm^3
• 极化性: 18.747715 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C178745

A impurity of Ketoprofen (K200800).

参考文献

• Dvorak, J., et al.: J. Pharm. Biomed. Anal., 36, 625 (2004)
• Allegretti, M., et al.: J. Med. Chem., 48, 4312 (2004)