1,1'-(p-phenylene)dipyridin-4(1H)one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,1'-(p-phenylene)dipyridin-4(1H)one
• 英文别名: 1-[4-(4-Oxopyridin-1-yl)phenyl]pyridin-4-one；1-[4-(4-oxopyridin-1-yl)phenyl]pyridin-4-one
• 化学式: C₁₆H₁₂N₂O₂
• 分子量: 264.283
• InChiKey: XQTPCGDXWJVTGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,1'-(p-phenylene)dipyridin-4(1H)one 、 对苯二甲酸 以 甲醇 为溶剂， 生成 1-[4-(4-oxo-1,4-dihydro-1-pyridyl)phenyl]pyridin-4(1H)-one-terephthalic acid
  参考文献：
  名称：

  Hydrogen-bonded 1:1 adduct of 1,1′-(p-phenylene)dipyridin-4(1H)-one with terephthalic acid

  摘要：

  Cocrystallization of 1,1'-(p-phenylene) dipyridin- 4(1H)-one ( 4,4'-dpy) and terephthalic acid (tpa) affords the hydrogenbonded 1: 1 title complex, C16H12N2O2 center dot C8H6O4. Both molecules are symmetrically disposed about independent symmetry centers. Strong O - H center dot center dot center dot O hydrogen bonds between tpa carboxyl groups and 4,4'-dpy carbonyl groups produce one-dimensional zigzag infinite chains. Each chain is linked to four surrounding chains via weak C - H center dot center dot center dot O interactions, resulting in a three-dimensional molecular framework.

  DOI：

  10.1107/s0108270106015174
• 作为产物：
  描述：

  4-羟基吡啶 、 1,4-二氟苯 在 potassium carbonate 作用下， 以 various solvent(s) 为溶剂， 以17%的产率得到1,1'-(p-phenylene)dipyridin-4(1H)one
  参考文献：
  名称：

  Hydrogen-bonded 1:1 adduct of 1,1′-(p-phenylene)dipyridin-4(1H)-one with terephthalic acid

  摘要：

  Cocrystallization of 1,1'-(p-phenylene) dipyridin- 4(1H)-one ( 4,4'-dpy) and terephthalic acid (tpa) affords the hydrogenbonded 1: 1 title complex, C16H12N2O2 center dot C8H6O4. Both molecules are symmetrically disposed about independent symmetry centers. Strong O - H center dot center dot center dot O hydrogen bonds between tpa carboxyl groups and 4,4'-dpy carbonyl groups produce one-dimensional zigzag infinite chains. Each chain is linked to four surrounding chains via weak C - H center dot center dot center dot O interactions, resulting in a three-dimensional molecular framework.

  DOI：

  10.1107/s0108270106015174