3-bromo-4-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase编号: 162994
• 分子式: C10H18BrNO3S2
• 平均质量: 344.28882
• 单一同位素质量: 342.99114744
• SMILES: N1(C(C(=C(C1(C)C)Br)CSS(=O)(=O)C)(C)C)O
• Canonical SMILES: BrC1=C(CSS(=O)(=O)C)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3
• InChIKey: KUZFUMWORONOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC传统名: 3-bromo-4-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethylpyrrol-1-ol
• 别名: 3-Bromo-2,5-dihydro-2,2,5,5-tetramethyl-4-[[(methylsulfonyl)thio]methyl]-1H-pyrrol-1-yloxy; 4-Bromo-MTSL; 4-Bromo-(1-oxyl-2,2,5,5-tetramethyl-Δ3-pyrroline-3-methyl) Methanethiosulfonate

登记号

• CAS号: 215956-55-1
• PubChem SID: 162257129
• PubChem CID: 15348737

理论计算性质

• Acid pKa: 14.752943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9704372
• LogD (pH = 7.4): 0.97043735
• Log P: 0.97043735
• 摩尔折射率: 75.7639 cm^3
• 极化性: 30.456526 Å^3
• 极化表面积: 57.61 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; Dichloromethane; Ethyl Acetate
• 外观: Brown Solid
• 熔点: 106-109°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B686290

The Bromo-analogue of MTSL, a highly reactive thiol-specific spin-label. A specific conformational probe of thiol site structure by virtue of its minimal rotational freedom and distance from the covalent disulfide linkage to the macromolecule under study

参考文献

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