5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione

• ChemBase编号: 269730
• 分子式: C11H12N2O2
• 平均质量: 204.22518
• 单一同位素质量: 204.08987763
• SMILES: N1C(=O)C(NC1=O)(c1c(C)cccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccccc1C
• InChI: InChI=1S/C11H12N2O2/c1-7-5-3-4-6-8(7)11(2)9(14)12-10(15)13-11/h3-6H,1-2H3,(H2,12,13,14,15)
• InChIKey: ISQYMAJQGFCFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD09731381
• PubChem SID: 164325640
• PubChem CID: 16784640

理论计算性质

• Acid pKa: 9.830834
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4323761
• LogD (pH = 7.4): 1.4308071
• Log P: 1.4323962
• 摩尔折射率: 55.1585 cm^3
• 极化性: 21.155357 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: 169 - 171°C
• 疏水性(logP): 1.495

产品相关信息

• 纯度: 95%