methyl 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoate

• ChemBase编号: 165249
• 分子式: C15H18O3
• 平均质量: 246.30162
• 单一同位素质量: 246.12559444
• SMILES: c1c(ccc(c1)C(C)(C)C(=O)OC)C(=O)C1CC1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C(=O)C1CC1)(C)C
• InChI: InChI=1S/C15H18O3/c1-15(2,14(17)18-3)12-8-6-11(7-9-12)13(16)10-4-5-10/h6-10H,4-5H2,1-3H3
• InChIKey: PXFHOZWONRQTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoate
• IUPAC传统名: methyl 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoate
• 别名: 4-(Cyclopropylcarbonyl)-α,α-dimethylbenzeneacetic Acid Methyl Ester

登记号

• CAS号: 880088-78-8
• PubChem SID: 162259382
• PubChem CID: 12072643

理论计算性质

• Acid pKa: 17.84753
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1933324
• LogD (pH = 7.4): 3.1933324
• Log P: 3.1933324
• 摩尔折射率: 69.0122 cm^3
• 极化性: 26.98366 Å^3
• 极化表面积: 43.37 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

• 外观: N/A

详细说明

Toronto Research Chemicals - C988635

Used for preparation of Carebastine and Fexofenadine.

参考文献

• Koch, et al.: J. Med. Chem., 37, 3197 (1994)