ethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate hydrochloride

• ChemBase编号: 178468
• 分子式: C12H24ClNO2
• 平均质量: 249.77746
• 单一同位素质量: 249.14955669
• SMILES: C1(CC(NC(C1)(C)C)(C)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1CC(C)(C)NC(C1)(C)C.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-6-15-10(14)9-7-11(2,3)13-12(4,5)8-9;/h9,13H,6-8H2,1-5H3;1H
• InChIKey: OHVFDPJAYRBUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate hydrochloride
• IUPAC传统名: ethyl 2,2,6,6-tetramethylpiperidine-4-carboxylate hydrochloride
• 别名: 2,2,6,6-Tetramethyl-4-piperidinecarboxylic Acid Ethyl Ester Hydrochloride; 2,2,6,6-Tetramethylpiperidine-4-carboxylic Acid Ethyl Ester Hydrochloride Salt

登记号

• CAS号: 54996-05-3
• PubChem SID: 164234378
• PubChem CID: 71752489

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4422754
• LogD (pH = 7.4): -0.7475038
• Log P: 1.7772375
• 摩尔折射率: 60.707 cm^3
• 极化性: 24.392563 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T304260

2,2,6,6-Tetramethylpiperidine-4-carboxylic acid ethyl ester is used in the synthesis of 2,2,6,6-tetramethyl quinuclidines.

参考文献

• Levkoeva, E.I., et al.: Khimiko-Farmatsevticheskii Zhurnal , 9, 17 (1975)