ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate

• ChemBase编号: 43531
• 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)c1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)N1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C16H19NO4/c1-4-21-15(20)11-6-5-7-12(8-11)17-13(18)9-16(2,3)10-14(17)19/h5-8H,4,9-10H2,1-3H3
• InChIKey: YEYOMCDECLFXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• IUPAC传统名: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• 别名: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidino)benzenecarboxylate; Ethyl 3-(4,4-dimethyl-2,6-dioxopiperidino)-benzenecarboxylate

登记号

• MDL号: MFCD09152739
• PubChem SID: 162048294
• PubChem CID: 24213838

理论计算性质

• Acid pKa: 18.923534
• 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: 30.037395 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: 134 - 136 °C; 134-136°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%