6-(bromomethyl)-7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide

• ChemBase编号: 85170
• 分子式: C6H6Br2N2S
• 平均质量: 297.99824
• 单一同位素质量: 295.8618432
• SMILES: [n+]12c([nH]c(c1)CBr)scc2.[Br-]
• Canonical SMILES: BrCc1c[n+]2c([nH]1)scc2.[Br-]
• InChI: InChI=1S/C6H5BrN2S.BrH/c7-3-5-4-9-1-2-10-6(9)8-5;/h1-2,4H,3H2;1H
• InChIKey: XINQGNGWQODEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(bromomethyl)-7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• IUPAC传统名: 6-(bromomethyl)-7H-1,4$l^{5},7-imidazo[2,1-b][1,3$l^{5}]thiazol-4-ylium bromide
• 别名: 6-(Bromomethyl)-7H-imidazo[2,1-b][1,3]thiazol-4-ium bromide

登记号

• MDL号: MFCD00832022
• PubChem SID: 162072286
• PubChem CID: 12022710

理论计算性质

• Acid pKa: 2.2708082
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): -2.1878319
• LogD (pH = 7.4): -2.1896532
• Log P: -1.2748742
• 摩尔折射率: 56.5643 cm^3
• 极化性: 16.942312 Å^3
• 极化表面积: 19.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true