5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione

• ChemBase编号: 154336
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: CCC1(C(=O)NC(=O)N1)c1ccc(cc1)O
• Canonical SMILES: CCC1(NC(=O)NC1=O)c1ccc(cc1)O
• InChI: InChI=1S/C11H12N2O3/c1-2-11(9(15)12-10(16)13-11)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H2,12,13,15,16)
• InChIKey: LZFIVJCLUUNXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione
• 别名: (+/-)-4’-Hydroxynirvanol; 5-Ethyl-5-(4-hydroxyphenyl)hydantoin; NSC 52922; 5-Ethyl-5-(4-hydroxyphenyl)-2,4-imidazolidinedione,; 5-(4'-Hydroxyphenyl)-5-ethylhydantion; 5-ethyl-5-(4-hydroxyphenyl)imidazolidine-2,4-dione; (±)-5-Ethyl-5-(4-hydroxyphenyl)hydantoin; (±)-5-Ethyl-5-(4-hydroxyphenyl)imidazolinidine-2,4-dione; (±)-4′-Hydroxynirvanol

登记号

• CAS号: 61837-66-9
• MDL号: MFCD00142318
• PubChem SID: 162248475
• PubChem CID: 173835

理论计算性质

• Acid pKa: 9.306163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1378646
• LogD (pH = 7.4): 1.1326022
• Log P: 1.137932
• 摩尔折射率: 56.6222 cm^3
• 极化性: 21.868656 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

• 溶解度: Methanol
• 外观: Off-White Solid; white
• 熔点: 244-247°C; 260 °C; 279 - 281°C
• 疏水性(logP): 0.908

安全信息

• RTECS编号: NI9453716
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: 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): C11H12N2O3

详细说明

Sigma Aldrich - UC134

Biochem/physiol Actions
Secondary mephenytoin metabolite; derivative of anticonvulsive agent.

Toronto Research Chemicals - H949220

A mephytoin metabolite.