3-[(3-chloro-2-methylphenyl)carbamoyl]propanoic acid

• ChemBase编号: 307847
• 分子式: C11H12ClNO3
• 平均质量: 241.67088
• 单一同位素质量: 241.05057093
• SMILES: c1(c(NC(=O)CCC(=O)O)cccc1Cl)C
• Canonical SMILES: Cc1c(NC(=O)CCC(=O)O)cccc1Cl
• InChI: InChI=1S/C11H12ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: GLCMKFQSMILAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chloro-2-methylphenyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(3-chloro-2-methylphenyl)carbamoyl]propanoic acid
• 别名: 4-[(3-chloro-2-methylphenyl)amino]-4-oxobutanoic acid

登记号

• CAS号: 196934-77-7
• MDL号: MFCD00157482

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6804621
• LogD (pH = 7.4): -0.9834537
• Log P: 2.153285
• 摩尔折射率: 61.6603 cm^3
• 极化性: 23.113644 Å^3
• 极化表面积: 66.4 Å^2