ol

• ChemBase编号: 162973
• 分子式: C11H19BrNO3S2
• 平均质量: 357.30746
• 单一同位素质量: 355.99897247
• SMILES: C1(=C(C(N(C1(C)C)[O])(C)C)CBr)CSS(=O)(=O)C
• Canonical SMILES: BrCC1=C(CSS(=O)(=O)C)C(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C11H19BrNO3S2/c1-10(2)8(6-12)9(7-17-18(5,15)16)11(3,4)13(10)14/h6-7H2,1-5H3
• InChIKey: BKKRUMZOGIZQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ol
• IUPAC传统名: tyrosine(.)
• 别名: 3-Bromomethyl-MTSL; 3-Bromomethyl-4-methanethiosulfonatomethyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy Radical

登记号

• PubChem SID: 162257108
• PubChem CID: 71314258

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1566288
• LogD (pH = 7.4): 1.1566288
• Log P: 1.1566288
• 摩尔折射率: 79.1992 cm^3
• 极化性: 31.848557 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B685415

The bromomethyl analogue of MTSL (O875000), a highly reactive thiol-specific spin-label.