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

• ChemBase编号: 171761
• 分子式: C13H18O2
• 平均质量: 206.28082
• 单一同位素质量: 206.13067982
• SMILES: c1cc(ccc1CC(C)C)CCC(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)CCC(=O)O)C
• InChI: InChI=1S/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
• InChIKey: DYNVRFFVBZVRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylpropyl)phenyl]propanoic acid
• IUPAC传统名: 3-[4-(2-methylpropyl)phenyl]propanoic acid
• 别名: 3-[4-(2-methylpropyl)phenyl]propanoic acid; 4-(2-Methylpropyl)benzenepropanoic Acid; 3-(4'-Isobutylphenyl)propionic Acid; 3-(p-Isobutylphenyl)propionic Acid; 3-(4-Isobutylphenyl)propanoic Acid

登记号

• CAS号: 65322-85-2
• MDL号: MFCD08275589
• PubChem SID: 164227671
• PubChem CID: 9834277

理论计算性质

• Acid pKa: 4.499915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7049522
• LogD (pH = 7.4): 0.9360905
• Log P: 3.7451406
• 摩尔折射率: 60.7584 cm^3
• 极化性: 23.649946 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

分子性质

理化性质

• 熔点: 64 - 66°C
• 疏水性(logP): 3.859

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - I780335

3-(4-Isobutylphenyl)propanoic acid is an impurity of Ibuprofen (I140000). Ibuprofen impurity F as per EP.

参考文献

• Haikala, V., et al.: J. Pharm. Sci., 80, 456 (1991)
• Zhao, J., et al.: Anal. Chem., 72, 302 (1991)
• Kucera, R., et al.: J. Pharm. Biomed. Anal., 38, 609 (1991)