2-[(3,5-dimethylphenyl)carbamoyl]acetic acid

• ChemBase编号: 307863
• 分子式: C11H13NO3
• 平均质量: 207.22582
• 单一同位素质量: 207.08954328
• SMILES: C(=O)(CC(=O)O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CC(=O)O
• InChI: InChI=1S/C11H13NO3/c1-7-3-8(2)5-9(4-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: KJYGFBJUJJOUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethylphenyl)carbamoyl]acetic acid
• IUPAC传统名: 2-[(3,5-dimethylphenyl)carbamoyl]acetic acid
• 别名: 3-[(3,5-dimethylphenyl)amino]-3-oxopropanoic acid

登记号

• CAS号: 95262-05-8
• MDL号: MFCD08685829

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91145515
• LogD (pH = 7.4): -0.82831043
• Log P: 2.1300273
• 摩尔折射率: 57.3475 cm^3
• 极化性: 21.11583 Å^3
• 极化表面积: 66.4 Å^2