2-[4-(2,4-dimethylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase编号: 241226
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: N1(C(=O)NC(C1=O)(c1c(cc(cc1)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)c1ccc(cc1C)C
• InChI: InChI=1S/C14H16N2O4/c1-8-4-5-10(9(2)6-8)14(3)12(19)16(7-11(17)18)13(20)15-14/h4-6H,7H2,1-3H3,(H,15,20)(H,17,18)
• InChIKey: TVVCBLVNQDVOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4-dimethylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC传统名: [4-(2,4-dimethylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• 别名: 2-[4-(2,4-dimethylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

登记号

• MDL号: MFCD13635223
• PubChem SID: 164297136
• PubChem CID: 43247327

理论计算性质

• Acid pKa: 3.7287142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.123588346
• LogD (pH = 7.4): -1.6462823
• Log P: 1.647477
• 摩尔折射率: 71.181 cm^3
• 极化性: 27.176472 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.12

产品相关信息

• 纯度: 95%