1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one

• ChemBase编号: 113015
• 分子式: C9H10INO2
• 平均质量: 291.08567
• 单一同位素质量: 290.97562657
• SMILES: n1c(c(cc(c1C)C(=O)C)I)OC
• Canonical SMILES: COc1nc(C)c(cc1I)C(=O)C
• InChI: InChI=1S/C9H10INO2/c1-5-7(6(2)12)4-8(10)9(11-5)13-3/h4H,1-3H3
• InChIKey: KWJJIIBZJWPHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethanone
• 别名: 1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one

登记号

• PubChem SID: 162106873
• PubChem CID: 71300244

理论计算性质

• Acid pKa: 15.826057
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8103083
• LogD (pH = 7.4): 1.8103217
• Log P: 1.8103218
• 摩尔折射率: 59.0346 cm^3
• 极化性: 22.73487 Å^3
• 极化表面积: 39.19 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: 111 - 112 °C

产品相关信息

• 纯度: >97%