5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 238955
• 分子式: C12H14N2O2
• 平均质量: 218.25176
• 单一同位素质量: 218.1055277
• SMILES: N1C(=O)C(NC1=O)(c1c(cc(cc1)C)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc(cc1C)C
• InChI: InChI=1S/C12H14N2O2/c1-7-4-5-9(8(2)6-7)12(3)10(15)13-11(16)14-12/h4-6H,1-3H3,(H2,13,14,15,16)
• InChIKey: YZNZRMCEURBFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(2,4-dimethylphenyl)-5-methylimidazolidine-2,4-dione

登记号

• MDL号: MFCD09736307
• PubChem SID: 164294865
• PubChem CID: 16789541

理论计算性质

• Acid pKa: 9.834562
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9457977
• LogD (pH = 7.4): 1.944242
• Log P: 1.9458176
• 摩尔折射率: 60.1997 cm^3
• 极化性: 22.915928 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144 - 146°C
• 疏水性(logP): 1.994

产品相关信息

• 纯度: 95%