(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate

• ChemBase编号: 163065
• 分子式: C10H18BrNO4S
• 平均质量: 328.22322
• 单一同位素质量: 327.01399106
• SMILES: N1(C(C(=C(C1(C)C)Br)COS(=O)(=O)C)(C)C)O
• Canonical SMILES: BrC1=C(COS(=O)(=O)C)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H18BrNO4S/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3
• InChIKey: VNVPHGVBCNANOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate
• IUPAC传统名: (4-bromo-1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl methanesulfonate
• 别名: 4-Bromo-2,2,5,5-tetramethyl-3-(methylsulfonylmethyl)-2,5-dihydro-1H-pyrrol-1-yloxyl Radical

登记号

• PubChem SID: 162257200
• PubChem CID: 29975055

理论计算性质

• Acid pKa: 14.752591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47549313
• LogD (pH = 7.4): 0.47549325
• Log P: 0.47549328
• 摩尔折射率: 69.265 cm^3
• 极化性: 28.103214 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether; Ethyl Acetate; Methanol
• 外观: Light Yellow to Brown Solid
• 熔点: 115-118°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B688100

A thio-reactive spin label.

参考文献

• Berliner, L.J., et al.: Analytical Biochemistry, 119, 450 (1982)