(5R)-5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione

• ChemBase编号: 155098
• 分子式: C12H14N2O2
• 平均质量: 218.25176
• 单一同位素质量: 218.1055277
• SMILES: CC[C@]1(C(=O)N(C(=O)N1)C)c1ccccc1
• Canonical SMILES: CC[C@@]1(NC(=O)N(C1=O)C)c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m1/s1
• InChIKey: GMHKMTDVRCWUDX-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione
• IUPAC传统名: (5R)-5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione
• 别名: (R)-(-)-5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione; (R)-(-)-5-Ethyl-3-methyl-5-phenylhydantoin; (R)-(-)-Mephenytoin; (R)-Mephenytoin; (R)-5-Ethyl-3-methyl-5-phenylhydantoin; (-)-Mephenytoin; (5R)-5-Ethyl-3-methyl-5-phenyl-2,4-imidazolidinedione

登记号

• CAS号: 71140-51-7
• MDL号: MFCD00272651
• PubChem SID: 162249236
• PubChem CID: 119127

理论计算性质

• Acid pKa: 11.179447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6651723
• LogD (pH = 7.4): 1.665102
• Log P: 1.6651733
• 摩尔折射率: 59.538 cm^3
• 极化性: 23.067186 Å^3
• 极化表面积: 49.41 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: Acetone; Chloroform; Methanol
• 外观: off-white; White Solid
• 熔点: 137-138°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C12H14N2O2

详细说明

Sigma Aldrich - UC176

Biochem/physiol Actions
CYP2B6 and CYP2C19 substrate; mephenytoin isomer; anticonvulsive; antiepileptic.

Toronto Research Chemicals - M224990

An anticonvulsant agent.

参考文献

• Shimada, et al.: Anal. Biochem., 147, 174 (1975)
• Dzhagatspanyan. IA., et al.: Pharm. Chem. J., 25, 181 (1975)