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

• ChemBase编号: 307864
• 分子式: C10H10ClNO3
• 平均质量: 227.6443
• 单一同位素质量: 227.03492087
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)O
• Canonical SMILES: Cc1c(NC(=O)CC(=O)O)cccc1Cl
• InChI: InChI=1S/C10H10ClNO3/c1-6-7(11)3-2-4-8(6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: VVNXMYXMBHDKSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 78096-13-6
• MDL号: MFCD08691698

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5114713
• LogD (pH = 7.4): -1.0450375
• Log P: 2.2206507
• 摩尔折射率: 57.1111 cm^3
• 极化性: 21.289812 Å^3
• 极化表面积: 66.4 Å^2