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

• ChemBase编号: 282304
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1C(=O)NC(C1=O)(Cc1ccc(cc1)O)C
• Canonical SMILES: O=C1NC(=O)NC1(C)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H12N2O3/c1-11(9(15)12-10(16)13-11)6-7-2-4-8(14)5-3-7/h2-5,14H,6H2,1H3,(H2,12,13,15,16)
• InChIKey: XZCXEWTXDGNIOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17977185
• PubChem SID: 180667835
• PubChem CID: 50987601

理论计算性质

• Acid pKa: 9.4192705
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.90401876
• LogD (pH = 7.4): 0.8999587
• Log P: 0.90407073
• 摩尔折射率: 56.8532 cm^3
• 极化性: 21.872595 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.098

产品相关信息

• 纯度: 95%