methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate

• ChemBase编号: 170325
• 分子式: C11H21NO3
• 平均质量: 215.28934
• 单一同位素质量: 215.15214354
• SMILES: C1C(N(C(CC1C(=O)OC)(C)C)O)(C)C
• Canonical SMILES: COC(=O)C1CC(C)(C)N(C(C1)(C)C)O
• InChI: InChI=1S/C11H21NO3/c1-10(2)6-8(9(13)15-5)7-11(3,4)12(10)14/h8,14H,6-7H2,1-5H3
• InChIKey: MMMJKCJKQUNPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
• IUPAC传统名: methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
• 别名: 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinecarboxylic Acid Methyl Ester; 1-Hydroxy-4-carboxyl-2,2,6,6-tetramethylpiperidine, Methyl Ester

登记号

• CAS号: 439858-36-3
• PubChem SID: 164226235
• PubChem CID: 3367709

理论计算性质

• Acid pKa: 14.742387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0381892
• LogD (pH = 7.4): 1.0385768
• Log P: 1.0385818
• 摩尔折射率: 57.723 cm^3
• 极化性: 23.185743 Å^3
• 极化表面积: 49.77 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

• 外观: Oil

详细说明

Toronto Research Chemicals - H885000

A spin label.

参考文献

• Yordanov, A.T., et al.: J. Med. Chem., 45, 2283 (2002)