1-hydroxy-N-[6-(methanesulfonylsulfanyl)hexyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase编号: 176134
• 分子式: C16H30N2O4S2
• 平均质量: 378.5504
• 单一同位素质量: 378.16469945
• SMILES: C1=C(C(N(C1(C)C)O)(C)C)C(=O)NCCCCCCSS(=O)(=O)C
• Canonical SMILES: O=C(C1=CC(N(C1(C)C)O)(C)C)NCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C16H30N2O4S2/c1-15(2)12-13(16(3,4)18(15)20)14(19)17-10-8-6-7-9-11-23-24(5,21)22/h12,20H,6-11H2,1-5H3,(H,17,19)
• InChIKey: RNGXKNWRGVXYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-[6-(methanesulfonylsulfanyl)hexyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-hydroxy-N-[6-(methanesulfonylsulfanyl)hexyl]-2,2,5,5-tetramethylpyrrole-3-carboxamide
• 别名: (1-Oxyl-2,2,5,5-tetramethylpyrroline-3-yl)carbamidohexyl Methanethiosulfonate

登记号

• PubChem SID: 164232044
• PubChem CID: 71751415

理论计算性质

• Acid pKa: 14.670713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2329301
• LogD (pH = 7.4): 1.2345011
• Log P: 1.2345213
• 摩尔折射率: 99.8954 cm^3
• 极化性: 39.917404 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: Brown Low Melting Solid
• 熔点: 55-65°C

安全信息

• 保存条件: Amber Vial, Refrigerator
• 保存注意事项: Moisture Sensitive: Desiccate

详细说明

Toronto Research Chemicals - O876050

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.