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

• ChemBase编号: 251048
• 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)(c1ccc(cc1)C)C
• Canonical SMILES: O=C1NC(=O)NC1(C)c1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O2/c1-7-3-5-8(6-4-7)11(2)9(14)12-10(15)13-11/h3-6H,1-2H3,(H2,12,13,14,15)
• InChIKey: RTMDEHNRMKFSML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00068873
• PubChem SID: 164306958
• PubChem CID: 289049

理论计算性质

• Acid pKa: 9.830902
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4323761
• LogD (pH = 7.4): 1.4308074
• Log P: 1.4323962
• 摩尔折射率: 55.1585 cm^3
• 极化性: 21.155 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: 207 - 209°C
• 疏水性(logP): 1.545

产品相关信息

• 纯度: 95%