methyl 1-(acetyloxy)-2,2,6,6-tetramethylpiperidine-4-carboxylate

• ChemBase编号: 159014
• 分子式: C13H23NO4
• 平均质量: 257.32602
• 单一同位素质量: 257.16270822
• SMILES: C1C(N(C(CC1C(=O)OC)(C)C)OC(=O)C)(C)C
• Canonical SMILES: COC(=O)C1CC(C)(C)N(C(C1)(C)C)OC(=O)C
• InChI: InChI=1S/C13H23NO4/c1-9(15)18-14-12(2,3)7-10(11(16)17-6)8-13(14,4)5/h10H,7-8H2,1-6H3
• InChIKey: CEOYQDAGXCYAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(acetyloxy)-2,2,6,6-tetramethylpiperidine-4-carboxylate
• IUPAC传统名: methyl 1-(acetyloxy)-2,2,6,6-tetramethylpiperidine-4-carboxylate
• 别名: 1-(Acetyloxy)-2,2,6,6-tetramethyl-4-piperidinecarboxylic Acid Methyl Ester; AMCPe; 1-Acetoxy-4-methoxycarbonyl-2,2,6,6-tetramethylpiperidine

登记号

• CAS号: 439858-37-4
• PubChem SID: 162253149
• PubChem CID: 3515264

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1805667
• LogD (pH = 7.4): 1.1814634
• Log P: 1.1814748
• 摩尔折射率: 66.8745 cm^3
• 极化性: 27.031889 Å^3
• 极化表面积: 55.84 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

• 外观: Yellow Crystalline Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A166350

An acyl-protected hydroxylamine used as a spin label generator for EPR brain imaging.

参考文献

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