methyl 1-hydroxy-2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate

• ChemBase编号: 172914
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: N1(C(CC(=O)C(C1(C)C)C(=O)OC)(C)C)O
• Canonical SMILES: COC(=O)C1C(=O)CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2)6-7(13)8(9(14)16-5)11(3,4)12(10)15/h8,15H,6H2,1-5H3
• InChIKey: UAYSUDOSGQPQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-hydroxy-2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate
• IUPAC传统名: methyl 1-hydroxy-2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate
• 别名: 3-Carboxymethyl-1-oxyl-2,2,6,6-tetramethyl-4-piperidone; 3-(Methoxycarbonyl)-2,2,6,6-tetramethyl-4-oxo-1-piperidinyloxy

登记号

• CAS号: 77874-89-6
• PubChem SID: 164228824
• PubChem CID: 46782153

理论计算性质

• Acid pKa: 10.498769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9164401
• LogD (pH = 7.4): 0.91610366
• Log P: 0.6831134
• 摩尔折射率: 58.1082 cm^3
• 极化性: 23.298891 Å^3
• 极化表面积: 66.84 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 to Orange Solid
• 熔点: 52-60°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M261665

Intermediate for the synthesis of spin labelled amino acids.

参考文献

• Mori, H., et al.: Chem. Pharm. Bull., 28, 3178 (1980)