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

• ChemBase编号: 307857
• 分子式: C10H11NO3
• 平均质量: 193.19924
• 单一同位素质量: 193.07389322
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)O
• InChI: InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: ZVSXBFLEXYCRRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 78987-20-9
• MDL号: MFCD09157986

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28969458
• LogD (pH = 7.4): -1.4227432
• Log P: 1.616606
• 摩尔折射率: 52.3063 cm^3
• 极化性: 19.358784 Å^3
• 极化表面积: 66.4 Å^2