5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione

• ChemBase编号: 149061
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: Cc1ccc(cc1)C1(C(=O)NC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C16H14N2O2/c1-11-7-9-13(10-8-11)16(12-5-3-2-4-6-12)14(19)17-15(20)18-16/h2-10H,1H3,(H2,17,18,19,20)
• InChIKey: WPAPSGQWYNPWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione
• IUPAC传统名: 5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione
• 别名: 5-苯基-5-(对甲苯基)乙内酰脲; 5-(4-甲基苯基)5-苯基乙内酰脲; 5-(4-Methylphenyl)-5-phenyl-2,4-imidazolidinedione; 5-(4'-Methylphenyl)-5-phenylhydantoin; 5-Phenyl-5-(4-tolyl)hydantoin; 5-p-Tolyl-5-phenylhydantoin; Phenytoin Imp. F (EP); 5-(p-Methylphenyl)-5-phenylhydantoin; 5-(4-Methylphenyl)-,5-phenylimidazolidine-2,4-dione; MPPH; NSC 32105; 5-Phenyl-5-(p-tolyl)hydantoin; 5-(p-Methylphenyl)-5-phenylhydantoin

登记号

• CAS号: 51169-17-6
• EC号: 257-028-3
• MDL号: MFCD00005263
• PubChem SID: 24849929; 162243230
• PubChem CID: 92334

理论计算性质

• Acid pKa: 9.47045
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.661296
• LogD (pH = 7.4): 2.657707
• Log P: 2.6613417
• 摩尔折射率: 75.2235 cm^3
• 极化性: 28.88665 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: DMSO
• 外观: White to Off-White Solid
• 熔点: 225-226 °C(lit.); 228-230°C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-22-40
• 安全公开号: 36/37
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H351-H361
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥99%
• Empirical Formula (Hill Notation): C16H14N2O2

详细说明

Sigma Aldrich - 161454

包装
1, 5 g in glass bottle
Application
Reactant for synthesis of N-chlorohydantoins1

Toronto Research Chemicals - M320615

An antibody agent.

参考文献

• Rowell, F. J., et al.: Immunochemistry, 13, 891 (1976)