4-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid

• ChemBase编号: 310468
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-7-2-3-8(10(14)15)6-9(7)13-5-4-12-11(13)16/h2-3,6H,4-5H2,1H3,(H,12,16)(H,14,15)
• InChIKey: IIIUPHBWZXOBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid

登记号

• CAS号: 915922-14-4
• MDL号: MFCD08060072

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42984483
• LogD (pH = 7.4): -2.1214988
• Log P: 0.96463215
• 摩尔折射率: 57.9387 cm^3
• 极化性: 21.601513 Å^3
• 极化表面积: 69.64 Å^2