5-ethyl-5-phenylimidazolidine-2,4-dione

• ChemBase编号: 154343
• 分子式: C11H12N2O2
• 平均质量: 204.22518
• 单一同位素质量: 204.08987763
• SMILES: CCC1(C(=O)NC(=O)N1)c1ccccc1
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)
• InChIKey: UDTWZFJEMMUFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-phenylimidazolidine-2,4-dione
• IUPAC传统名: nirvanol
• 别名: (±)-5-Ethyl-5-phenyl-2,4-imidazolidinedione; (±)-5-Ethyl-5-phenylhydantoin; (±)-Nirvanol; (+/-)-Nirvanol; (+/-)-5-Ethyl-5-phenylhydantoin; (RS)-5-Ethyl-5-phenyl-2,4-imidazolidinedione; 5-Phenyl-5-ethylhydantoin; Desmethylmephenytoin; Ethylphenylhydantoin; NSC 150466; NSC 33388; Nirvanol; Normephenytoin; rac N-Desmethyl Mephenytoin; 5-Ethyl-5-phenyl-imidazolidine-2,4-dione

登记号

• CAS号: 631-07-2; 2216-93-5
• MDL号: MFCD00022401
• PubChem SID: 162248482
• PubChem CID: 91480

理论计算性质

• Acid pKa: 9.824812
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.441477
• LogD (pH = 7.4): 1.439886
• Log P: 1.4414972
• 摩尔折射率: 54.6413 cm^3
• 极化性: 21.230413 Å^3
• 极化表面积: 58.2 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; Ethanol; Methanol
• 外观: off-white; Off-White Solid
• 熔点: 195-200°C; 203 - 205°C
• 疏水性(logP): 1.575

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: MU2452000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• 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

• 纯度: 95%
• Empirical Formula (Hill Notation): C11H12N2O2

详细说明

Sigma Aldrich - UC178

Biochem/physiol Actions
CYP2B6 N-demethyl metabolite of (±)-mephenytoin; anticonvulsive; hypnotic

Toronto Research Chemicals - D292060

An anticonvulsant, hypnotic. A metabolite of Mephenytoin.

参考文献

• Knabe, J., et al.: Arch. Phar., 313, 538 (1980)