5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 244143
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: N1C(=O)NC(C1=O)(CCc1ccc(cc1)O)C
• Canonical SMILES: O=C1NC(=O)NC1(C)CCc1ccc(cc1)O
• InChI: InChI=1S/C12H14N2O3/c1-12(10(16)13-11(17)14-12)7-6-8-2-4-9(15)5-3-8/h2-5,15H,6-7H2,1H3,(H2,13,14,16,17)
• InChIKey: XUIFFZGCVHKMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

登记号

• CAS号: 91567-45-2
• MDL号: MFCD06380309
• PubChem SID: 164300053
• PubChem CID: 4961761

理论计算性质

• Acid pKa: 9.423152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3485879
• LogD (pH = 7.4): 1.3445637
• Log P: 1.3486394
• 摩尔折射率: 61.4542 cm^3
• 极化性: 23.703918 Å^3
• 极化表面积: 78.43 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

• 熔点: 192 - 194°C
• 疏水性(logP): 0.627

产品相关信息

• 纯度: 95%