3-methyl-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 138098
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: CC1(CC(=O)NC1=O)c1ccccc1
• Canonical SMILES: O=C1NC(=O)CC1(C)c1ccccc1
• InChI: InChI=1S/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)
• InChIKey: UDESUGJZUFALAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-methyl-3-phenylpyrrolidine-2,5-dione
• 别名: α-甲基-α-苯基琥珀酰亚胺; 2-甲基-2-苯基琥珀酰亚胺; 3-Methyl-3-phenyl-2,5-pyrrolidinedione; 2-Methyl-2-phenylsuccinimide; (+/-)-α-Methyl-α-phenylsuccinimide; N-Demethylmethsuximide; N-Desmethylmethsuximide; N-Normethsuximide; α-Methyl-α-phenylsuccinimide; Normesuximide; 3-methyl-3-phenylpyrrolidine-2,5-dione; α-Methyl-α-phenylsuccinimide; 2-Methyl-2-phenylsuccinimide

登记号

• CAS号: 1497-17-2
• EC号: 216-091-7
• MDL号: MFCD00005496
• PubChem SID: 24888515; 162232356
• PubChem CID: 92154

理论计算性质

• Acid pKa: 10.076927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2393216
• LogD (pH = 7.4): 1.2384306
• Log P: 1.239333
• 摩尔折射率: 51.4519 cm^3
• 极化性: 20.086967 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 74-78°C; 79 - 81°C; 83-85 °C(lit.)
• 疏水性(logP): 0.905

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 99%
• Empirical Formula (Hill Notation): C11H11NO2

详细说明

Sigma Aldrich - 860581

包装
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - N720500

A metabolite of calcium channel succinimide antiepileptic drug Methsuximide. Anticonvulsant.

参考文献

• Herrington, J., et al.: J. Neurophysiol., 68, 213 (1992)
• Steriade, M., et al.: Science, 262, 679 (1992)
• Zhang, Y., et al.: Epilepsy Res., 23, 15 (1992)
• Lee, J., et al.: Biophys. J., 77, 3034 (1992)
• Todorovic, S., et al.: Mol.Pharmacol., 58, 98 (2000)