{5-bromothieno[2,3-b]pyridin-6-yl}methanol

• ChemBase编号: 163066
• 分子式: C8H6BrNOS
• 平均质量: 244.10834
• 单一同位素质量: 242.93534682
• SMILES: c1(c(nc2c(c1)ccs2)CO)Br
• Canonical SMILES: OCc1nc2sccc2cc1Br
• InChI: InChI=1S/C8H6BrNOS/c9-6-3-5-1-2-12-8(5)10-7(6)4-11/h1-3,11H,4H2
• InChIKey: QEEYGQMTUQYKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-bromothieno[2,3-b]pyridin-6-yl}methanol
• IUPAC传统名: {5-bromothieno[2,3-b]pyridin-6-yl}methanol
• 别名: (5-Bromothieno[2,3-b]pyridin-6-yl)methanol; 5-Bromothieno[2,3-b]pyridine-6-methanol

登记号

• PubChem SID: 162257201
• PubChem CID: 71314288

理论计算性质

• Acid pKa: 13.971177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.081932
• LogD (pH = 7.4): 2.081935
• Log P: 2.081935
• 摩尔折射率: 51.1103 cm^3
• 极化性: 20.269047 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B688125

Used in the preparation of bicyclyl- or heterobicyclylmethanesulfonylamino-substituted N-hydroxyformamides useful in the treatment and prophylaxis of conditions mediated by s-CD23.