2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoic acid

• ChemBase编号: 165248
• 分子式: C14H16O3
• 平均质量: 232.27504
• 单一同位素质量: 232.10994437
• SMILES: c1c(ccc(c1)C(C)(C)C(=O)O)C(=O)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C(=O)O)(C)C)C1CC1
• InChI: InChI=1S/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: LOWWEULESZKQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoic acid
• IUPAC传统名: 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoic acid
• 别名: 4-(Cyclopropylcarbonyl)-α,α-dimethylbenzeneacetic Acid

登记号

• CAS号: 162096-54-0
• PubChem SID: 162259381
• PubChem CID: 9856066

理论计算性质

• Acid pKa: 4.1143813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6474134
• LogD (pH = 7.4): -0.04240516
• Log P: 3.0474384
• 摩尔折射率: 64.2431 cm^3
• 极化性: 24.891935 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

详细说明

Toronto Research Chemicals - C988630

Used for preparation of Terfenadine ((T114500) analogs.

参考文献

• Uchida., et al.: Chem. Pharm. Bull., 37, 958 (1989)