methyl 1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

• ChemBase编号: 159015
• 分子式: C12H21NO4
• 平均质量: 243.29944
• 单一同位素质量: 243.14705816
• SMILES: C1(CC(N(C1(C)C)OC(=O)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(N(C1(C)C)OC(=O)C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-8(14)17-13-11(2,3)7-9(10(15)16-6)12(13,4)5/h9H,7H2,1-6H3
• InChIKey: KSWKLBFXRCFELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• IUPAC传统名: methyl 1-(acetyloxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• 别名: 1-(Acetyloxy)-2,2,5,5-tetramethyl-3-pyrrolidinecarboxylic Acid Methyl Ester; AMCPy; 1-Acetoxy-3-methoxycarbonyl-2,2,5,5-tetramethylpyrrolidine

登记号

• CAS号: 439858-38-5
• PubChem SID: 162253150
• PubChem CID: 3303496

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8918628
• LogD (pH = 7.4): 0.89280164
• Log P: 0.8928136
• 摩尔折射率: 62.1195 cm^3
• 极化性: 25.19917 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: Colourless Oil

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A166380

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)