5-(3-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione

• ChemBase编号: 171073
• 分子式: C15H12N2O3
• 平均质量: 268.26738
• 单一同位素质量: 268.08479225
• SMILES: N1C(=O)C(NC1=O)(c1cc(ccc1)O)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C1(NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C15H12N2O3/c18-12-8-4-7-11(9-12)15(10-5-2-1-3-6-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)
• InChIKey: FSPRLRPJSPWQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione
• IUPAC传统名: 5-(3-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione
• 别名: 5-(3-Hydroxyphenyl)-5-phenyl Hydantoin; 5-(3-Hydroxyphenyl)-5-phenyl-2,4-imidazolidinedione; 5-(m-Hydroxyphenyl)-5-phenylhydantoin; 4-(m-Hydroxyphenyl)-4-phenylperhydroimidazole-2,5-dione; 5-(3'-Hydroxyphenyl)-5-phenylhydantoin; m-Hydroxydiphenylhydantoin; m-HPPH; 3-Hydroxy Phenytoin

登记号

• CAS号: 30074-03-4
• PubChem SID: 164226983
• PubChem CID: 91597

理论计算性质

• Acid pKa: 9.094727
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8442456
• LogD (pH = 7.4): 1.835704
• Log P: 1.8443551
• 摩尔折射率: 72.1632 cm^3
• 极化性: 27.738558 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

详细说明

Toronto Research Chemicals - H949300

A major metabolite of Phenytoin, an anticonvulsant.

参考文献

• Bowmer, C., et al.: Biochem. Pharmacol., 27, 937 (1978)
• Kober, A., et al.: Mol. Pharmacol., 18, 237 (1978)
• Dasgupta, A., et al.: Ther. Drug Monit., 21, 625 (1978)