4,4-dimethylpiperidine-2,6-dione

• ChemBase编号: 87125
• 分子式: C7H11NO2
• 平均质量: 141.16774
• 单一同位素质量: 141.0789786
• SMILES: N1C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1NC(=O)CC(C1)(C)C
• InChI: InChI=1S/C7H11NO2/c1-7(2)3-5(9)8-6(10)4-7/h3-4H2,1-2H3,(H,8,9,10)
• InChIKey: YUJCWMGBRDBPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethylpiperidine-2,6-dione
• IUPAC传统名: glutarimide, 3,3-dimethyl-
• 别名: 3,3-二甲基谷酰胺; 3,3-二甲基戊二酰亚胺; 4,4-Dimethyl-2,6-dioxopiperidine; 4,4-Dimethylpiperidine-2,6-dione; β,β-DIMETHYL GLUTARIMIDE; 4,4-Dimethyl-2,6-piperidinedione; 3,3-Dimethylglutarimide; 4,4-Dimethylpiperidine-2,6-dione

登记号

• CAS号: 1123-40-6
• EC号: 214-373-4
• MDL号: MFCD00006671
• Beilstein号: 111981
• PubChem SID: 24893491; 162074241
• PubChem CID: 14292

理论计算性质

• Acid pKa: 11.7953005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.038163103
• LogD (pH = 7.4): 0.03814604
• Log P: 0.03816332
• 摩尔折射率: 35.9061 cm^3
• 极化性: 14.211085 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144-146 °C(lit.); 144-146°C; 144-146°C; 146 - 148°C
• 疏水性(logP): 0.425

安全信息

• 保存注意事项: Harmful/Irritant
• RTECS编号: MA4348000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38-43; 36/37/38
• 安全公开号: 26-36/37; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 99%
• Empirical Formula (Hill Notation): C7H11NO2

详细说明

Sigma Aldrich - D160008

包装
25 g in glass bottle
Application
Reactant for synthesis of:
• Spiro-piperidine inhibitors for modulation of the M2 proton channel from influenza A virus1
• Second-generation selective inhibitors of Hepatitis C virus NS3 serine protease2
• Spirocyclic oxetanes3
• Ru-catalyzed stereoselective addition of imides to alkynes4
• Metabolically protected arylpiperiazine 5-HT1A ligands5
• Selective antagonists of the a1d adrenergic receptor6