5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 172901
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: c1c(ccc(c1)CC1(NC(=O)NC1=O)C)OC
• Canonical SMILES: COc1ccc(cc1)CC1(C)NC(=O)NC1=O
• InChI: InChI=1S/C12H14N2O3/c1-12(10(15)13-11(16)14-12)7-8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H2,13,14,15,16)
• InChIKey: KWLVVXBHGRDQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione; 5-[(4-Methoxyphenyl)methyl]-5-methyl-2,4-imidazolidinedione; 5-(4'-Methoxybenzyl)-5-methylhydantoin

登记号

• CAS号: 13500-24-8
• MDL号: MFCD00800921
• PubChem SID: 164228811
• PubChem CID: 45039721

理论计算性质

• Acid pKa: 10.176593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0499557
• LogD (pH = 7.4): 1.0492473
• Log P: 1.0499648
• 摩尔折射率: 61.3355 cm^3
• 极化性: 23.77278 Å^3
• 极化表面积: 67.43 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 184-186°C; 196 - 198°C
• 疏水性(logP): 0.684

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95%