ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate

• ChemBase编号: 43196
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: N1(C(=O)CC(CC1=O)(C)C)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C16H19NO4/c1-4-21-15(20)11-5-7-12(8-6-11)17-13(18)9-16(2,3)10-14(17)19/h5-8H,4,9-10H2,1-3H3
• InChIKey: NOAUUXLIGIBMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• IUPAC传统名: ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• 别名: Ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate; ethyl 4-(4,4-dimethyl-2,6-dioxopiperidino)benzenecarboxylate; Ethyl 4-(4,4-dimethyl-2,6-dioxopiperidino)-benzenecarboxylate

登记号

• CAS号: 279692-23-8
• MDL号: MFCD01764136
• PubChem SID: 162047959
• PubChem CID: 2826262

理论计算性质

• Acid pKa: 18.916344
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2800827
• LogD (pH = 7.4): 2.2800827
• Log P: 2.2800827
• 摩尔折射率: 77.3543 cm^3
• 极化性: 30.03755 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149 - 151 °C; 149-151°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%