methyl 2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate

• ChemBase编号: 176115
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: N1C(CC(=O)C(C1(C)C)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C1C(=O)CC(NC1(C)C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2)6-7(13)8(9(14)15-5)11(3,4)12-10/h8,12H,6H2,1-5H3
• InChIKey: FZQMQLOFIFWFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate
• IUPAC传统名: methyl 2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate
• 别名: 2,2,6,6-Tetramethyl-4-oxo-3-piperidinecarboxylic Acid Methyl Ester; 4-Oxo-2,2,6,6-tetramethyl-3-piperidinecarboxylic Acid Methyl Ester

登记号

• CAS号: 1159977-55-5
• PubChem SID: 164232025
• PubChem CID: 46782655

理论计算性质

• Acid pKa: 10.428479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61339206
• LogD (pH = 7.4): 0.96273094
• Log P: 1.0649612
• 摩尔折射率: 56.3436 cm^3
• 极化性: 22.64278 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Low Melting Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O870450

Intermediate for the synthesis of spin labelled amino acids.