2-(4-butylphenyl)propanoic acid

• ChemBase编号: 163445
• 分子式: C13H18O2
• 平均质量: 206.28082
• 单一同位素质量: 206.13067982
• SMILES: c1c(ccc(c1)C(C(=O)O)C)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
• InChIKey: FEFPDZIYEWFQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butylphenyl)propanoic acid
• IUPAC传统名: 2-(4-butylphenyl)propanoic acid
• 别名: 2-(p-Butylphenyl)propionic Acid; p-Butyl Ibuprofen; 4-Butyl-α-methylbenzeneacetic Acid; p-Butylhydratropic Acid; 2-(4-n-Butylphenyl)propionic Acid

登记号

• CAS号: 3585-49-7
• PubChem SID: 162257580
• PubChem CID: 12046192

理论计算性质

• Acid pKa: 4.6119246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0611763
• LogD (pH = 7.4): 1.284718
• Log P: 4.0011077
• 摩尔折射率: 60.7843 cm^3
• 极化性: 23.648289 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B692200

An Ibuprofen (I140000) impurity.

参考文献

• Kalafut, P. et al.: J. Pharm. Biomed. Anal., 49, 1150 (2009)
• Kucera, R. et al.: J. Pharm. Biomed. Anal., 38, 609 (2009)