2-(4-ethylphenyl)propanoic acid

• ChemBase编号: 168595
• 分子式: C11H14O2
• 平均质量: 178.22766
• 单一同位素质量: 178.09937969
• SMILES: c1c(ccc(c1)C(C(=O)O)C)CC
• Canonical SMILES: CCc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: VGMCZELQCNPMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylphenyl)propanoic acid
• IUPAC传统名: 2-(4-ethylphenyl)propanoic acid
• 别名: 4-Ethyl-α-methylbenzeneacetic Acid; 2-(4-Ethylphenyl)propionic Acid; 2-(p-Ethylphenyl)propionic Acid; p-Ethylhydratropic Acid; 2-(4-ethylphenyl)propanoic acid

登记号

• CAS号: 3585-52-2
• MDL号: MFCD08275594
• PubChem SID: 162262727
• PubChem CID: 527816

理论计算性质

• Acid pKa: 4.7581596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2985141
• LogD (pH = 7.4): 0.5220386
• Log P: 3.1119704
• 摩尔折射率: 51.5823 cm^3
• 极化性: 19.962616 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.751

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - E918820

p-Ethylhydratropic Acid is a phenylacetic acid with potential antiinflammatory activities. p-Ethylhydratropic Acid is an impurity of Ibuprofen (I140000).

参考文献

• Kuchar, M. et al.: Eur. J. Med. Chem., 13, 363 (1978)
• Sonawane, H, et al.: Tetrahedron, 50, 1243 (1978)