3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoic acid

• ChemBase编号: 165265
• 分子式: C13H15FO2
• 平均质量: 222.2554032
• 单一同位素质量: 222.10560794
• SMILES: c1(c(ccc(c1)C(C1CC1)CC(=O)O)F)C
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)C)F)C1CC1
• InChI: InChI=1S/C13H15FO2/c1-8-6-10(4-5-12(8)14)11(7-13(15)16)9-2-3-9/h4-6,9,11H,2-3,7H2,1H3,(H,15,16)
• InChIKey: ZETKBLLILUCYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoic acid
• IUPAC传统名: 3-cyclopropyl-3-(4-fluoro-3-methylphenyl)propanoic acid
• 别名: 3-Cyclopropyl-3-(4-fluoro-3-methyphenyl)propanoic acid; β-Cyclopropyl-4-fluoro-3-methylbenzenepropanoic acid

登记号

• CAS号: 1017330-08-3
• PubChem SID: 162259398
• PubChem CID: 24260172

理论计算性质

• Acid pKa: 4.4090533
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1433315
• LogD (pH = 7.4): 0.3855605
• Log P: 3.266567
• 摩尔折射率: 59.1202 cm^3
• 极化性: 22.603842 Å^3
• 极化表面积: 37.3 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 - C988715

An intermediate in the preparation of amide compounds for the treatment of CNS diseases and disorders.