2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 254232
• 分子式: C12H16BrNOS
• 平均质量: 302.23054
• 单一同位素质量: 301.01359714
• SMILES: N1(C(=O)C(Br)C(C)C)Cc2c(scc2)CC1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ccs2)Br)C
• InChI: InChI=1S/C12H16BrNOS/c1-8(2)11(13)12(15)14-5-3-10-9(7-14)4-6-16-10/h4,6,8,11H,3,5,7H2,1-2H3
• InChIKey: YSWWPPHXMDNMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 2-bromo-3-methyl-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• 别名: 2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one

登记号

• MDL号: MFCD09932201
• PubChem SID: 164310142
• PubChem CID: 24693767

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2734053
• LogD (pH = 7.4): 3.2734053
• Log P: 3.2734053
• 摩尔折射率: 70.408 cm^3
• 极化性: 26.939184 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84 - 86°C
• 疏水性(logP): 2.497

产品相关信息

• 纯度: 95%