2-bromo-N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)acetamide

• ChemBase编号: 162652
• 分子式: C10H19BrN2O2
• 平均质量: 279.17406
• 单一同位素质量: 278.06298986
• SMILES: C1(CC(N(C1(C)C)O)(C)C)NC(=O)CBr
• Canonical SMILES: BrCC(=O)NC1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H19BrN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7,15H,5-6H2,1-4H3,(H,12,14)
• InChIKey: AIMGMMAHYBVXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-bromo-N-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)acetamide
• 别名: N-(1-Oxyl-2,2,5,5-tetramethyl-3-pyrroliidinyl)bromoacetamide; 3-Bromoacetamido-2,2,5,5-tetramethylpyrrolidin-1-oxyl; 3-(2-Bromoacetamido)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy, Free Radical

登记号

• CAS号: 17932-40-0
• PubChem SID: 162256787
• PubChem CID: 46783710

理论计算性质

• Acid pKa: 13.263379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51247853
• LogD (pH = 7.4): 0.5124803
• Log P: 0.5124809
• 摩尔折射率: 62.2689 cm^3
• 极化性: 24.57153 Å^3
• 极化表面积: 52.57 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: Acetone; Chloroform; Dichloromethane; DMSO
• 外观: Yellow Solid

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B670035

A highly reactive spin-label compound.

参考文献

• Koteiche, H., et al.: Biochem., 34, 15068 (1995)