(2E,4E)-hexa-2,4-dienedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine | 1370516-14-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (2E,4E)-hexa-2,4-dienedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
• CAS: 1370516-14-5
• 化学式: C₆H₆O₄*C₁₂H₁₀N₂
• 分子量: 324.336
• InChiKey: RKMQZXJVDLTQHW-HXQHBMHYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.91
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  100
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (2E,4E)-hexa-2,4-dienedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine 反应 1.0h， 生成 C₁₈H₁₆N₂O₄
  参考文献：
  名称：

  Crystal Structure, Thermal Behavior, and Photochemical Reactivity of a Series of Co-Crystals of trans-1,2-Bis(4-pyridyl) Ethylene with Dicarboxylic Acids

  摘要：

  A series of co-crystals of trans-1,2-bis(4-pyridyl) ethylene (bpe) with aliphatic saturated or unsaturated dicarboxylic acids, of the type [(bpe)(L)] (L = dicarboxylic acid), were prepared and characterized by single crystal X-ray crystallography. In all cases chains of the type acid center dot center dot center dot bpe center dot center dot center dot acid were formed via strong O-H center dot center dot center dot N hydrogen bonds. The chains were further linked between them by weak C-H center dot center dot center dot O hydrogen bonds, pi-pi and herringbone interactions to form three-dimensional structures. Thermal analysis showed considerable elevation of the melting/decomposition point of the co-crystals with respect either to both components or to bpe, ascribed to the formation of multiple complementary C-H center dot center dot center dot O bonds as well as to pi-pi interactions between the two conformer molecules. When L = fumaric acid, the two components stack separately with their C=C bonds strictly parallel between them at 3.83 angstrom from one another. However, photodimerization reaction takes place only between the olefin bonds of bpe. Photodimerization reaction between one C=C bond of the acid and that of bpe was also induced when L = trans,trans-muconic acid.

  DOI：

  10.1021/cg200681s
• 作为产物：
  描述：

  1,2-二(4-吡啶基)乙烯 、 反式,反式-1,3-丁二烯-1,4-二羧酸 以 乙醇 为溶剂， 生成 (2E,4E)-hexa-2,4-dienedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
  参考文献：
  名称：

  Crystal Structure, Thermal Behavior, and Photochemical Reactivity of a Series of Co-Crystals of trans-1,2-Bis(4-pyridyl) Ethylene with Dicarboxylic Acids

  摘要：

  A series of co-crystals of trans-1,2-bis(4-pyridyl) ethylene (bpe) with aliphatic saturated or unsaturated dicarboxylic acids, of the type [(bpe)(L)] (L = dicarboxylic acid), were prepared and characterized by single crystal X-ray crystallography. In all cases chains of the type acid center dot center dot center dot bpe center dot center dot center dot acid were formed via strong O-H center dot center dot center dot N hydrogen bonds. The chains were further linked between them by weak C-H center dot center dot center dot O hydrogen bonds, pi-pi and herringbone interactions to form three-dimensional structures. Thermal analysis showed considerable elevation of the melting/decomposition point of the co-crystals with respect either to both components or to bpe, ascribed to the formation of multiple complementary C-H center dot center dot center dot O bonds as well as to pi-pi interactions between the two conformer molecules. When L = fumaric acid, the two components stack separately with their C=C bonds strictly parallel between them at 3.83 angstrom from one another. However, photodimerization reaction takes place only between the olefin bonds of bpe. Photodimerization reaction between one C=C bond of the acid and that of bpe was also induced when L = trans,trans-muconic acid.

  DOI：

  10.1021/cg200681s