5-(2H5)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 176483
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: C1(C(=O)NC(=O)NC1=O)(CC)c1ccccc1
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
• InChIKey: DDBREPKUVSBGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(^2H₅)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(^2H₅)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• 别名: 5-(Ethyl-d5)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; Phenobarbitone-d5; Agrypnal-d5; Barbiphenyl-d5; Barbipil-d5; Gardenal-d5; Luminal-d5; Phenobarbital-d5

登记号

• CAS号: 73738-05-3
• PubChem SID: 164232393
• PubChem CID: 12249714

理论计算性质

• Acid pKa: 8.136713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4053402
• LogD (pH = 7.4): 1.3341205
• Log P: 1.4063301
• 摩尔折射率: 59.7463 cm^3
• 极化性: 23.17539 Å^3
• 极化表面积: 75.27 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 172-174°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - P316762

This is a controlled substance (depressant). Anticonvulsant; sedative; hypnotic.

参考文献

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Chao, M.K.C., et al.: Anal. Profiles Drug Subs., 7, 359 (1971)