(5S)-5-ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione

• ChemBase编号: 170726
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: N1(C(=O)[C@@](NC1=O)(c1ccc(cc1)O)CC)C
• Canonical SMILES: CC[C@]1(NC(=O)N(C1=O)C)c1ccc(cc1)O
• InChI: InChI=1S/C12H14N2O3/c1-3-12(8-4-6-9(15)7-5-8)10(16)14(2)11(17)13-12/h4-7,15H,3H2,1-2H3,(H,13,17)/t12-/m0/s1
• InChIKey: OQPLORUDZLXXPD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-ethyl-5-(4-hydroxyphenyl)-3-methylimidazolidine-2,4-dione
• 别名: (5S)-5-Ethyl-5-(4-hydroxyphenyl)-3-methyl-2,4-imidazolidinedione; (S)-5-Ethyl-5-(4-hydroxyphenyl)-3-methyl-2,4-imidazolidinedione; (S)-4-Hydroxy Mephenytoin

登记号

• CAS号: 82695-93-0
• PubChem SID: 164226636
• PubChem CID: 40572060

理论计算性质

• Acid pKa: 9.455566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3615601
• LogD (pH = 7.4): 1.3578259
• Log P: 1.3616079
• 摩尔折射率: 61.5189 cm^3
• 极化性: 23.699648 Å^3
• 极化表面积: 69.64 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

• 溶解度: Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 188-191°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H944870

The S-enantiomer metabolite of Mephenytoin (M225000).

参考文献

• Boobis, A., et al.: Cancer Res., 54, 89 (1994)
• Beresford, A., et al.: Xenobiotica, 27, 159 (1994)
• Zhu, B., et al.: Clin. Pharmacol. Ther., 70, 455 (1994)
• Jerdi, M., et al.: J. Pharm. Biomed. Anal., 35, 1203 (1994)