5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

• ChemBase编号: 251075
• 分子式: C11H12N2O2
• 平均质量: 204.22518
• 单一同位素质量: 204.08987763
• SMILES: C1(=O)NC(=O)C(N1c1ccc(cc1)C)C
• Canonical SMILES: CC1C(=O)NC(=O)N1c1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O2/c1-7-3-5-9(6-4-7)13-8(2)10(14)12-11(13)15/h3-6,8H,1-2H3,(H,12,14,15)
• InChIKey: YJBYUBOFZKFXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
• 别名: 5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD03653099
• PubChem SID: 164306985
• PubChem CID: 4231791

理论计算性质

• Acid pKa: 9.328587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.513536
• LogD (pH = 7.4): 1.5085689
• Log P: 1.5135996
• 摩尔折射率: 55.2555 cm^3
• 极化性: 21.145824 Å^3
• 极化表面积: 49.41 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: 110 - 112°C
• 疏水性(logP): 1.852

产品相关信息

• 纯度: 95%