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

• ChemBase编号: 176123
• 分子式: C10H19NO4S
• 平均质量: 249.32716
• 单一同位素质量: 249.10347909
• SMILES: C1=C(C(N(C1(C)C)O)(C)C)COS(=O)(=O)C
• Canonical SMILES: ON1C(C)(C)C=C(C1(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C10H19NO4S/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
• InChIKey: YYNNFZBBVIOTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl methanesulfonate
• IUPAC传统名: (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl methanesulfonate
• 别名: 2,5-Dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)oxy]methyl]-1H-pyrrol-1-yloxy; 1-Oxyl-2,2,5,5-tetramethyl-Δ3-(methanesulfonyloxymethyl)pyrroline

登记号

• CAS号: 76893-27-1
• PubChem SID: 164232033
• PubChem CID: 40423766

理论计算性质

• Acid pKa: 14.759895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0740175
• LogD (pH = 7.4): 0.074022144
• Log P: 0.074022226
• 摩尔折射率: 61.7308 cm^3
• 极化性: 25.244913 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: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Orange Solid
• 熔点: 80-83°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Light, Temperature and Moisture Sensitive

详细说明

Toronto Research Chemicals - O872400

A highly reactive spin-label.

参考文献

• Qin, P.Z., et al.: Biochemistry, 40, 6929 (2001)