| 1402234-19-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1402234-19-8
• 化学式: C₆H₈N₂*C₇H₆O₄
• 分子量: 262.265
• InChiKey: XGOJOUHSVIZBGV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.77
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  116.67
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-氨基-6-甲基吡啶 、 2,5-二羟基苯甲酸 以 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Salts and Co-Crystals of Gentisic Acid with Pyridine Derivatives: The Effect of Proton Transfer on the Crystal Packing (and Vice Versa)

  摘要：

  A series of 22 salts and co-crystals of gentisic acid and pyridine derivatives were synthesized and their crystal structures were studied by X-ray diffraction. The proton transfer was found to to be absent when the difference in pK(a) values was below 2, and it always occurred when it was above 2.5. The hydrogen bonds between the carboxylic group and pyridine nitrogen atom were found in all structures but one. These hydrogen bonds are shorter and apparently stronger in co-crystals than in salts. In the structures of salts the most significant intermolecular interaction is hydrogen bonding between anions, usually leading to chains or dimers, whereas in co-crystals the direct bonding between neutral gentisic acid molecules is mostly absent Using 4,4'-bipyridine, two desmotropes were obtained in which the difference in hydrogen bonding of gentisic acid molecules leads to different protonation in two structures.

  DOI：

  10.1021/cg301267h