2-hydroxy-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)benzoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-hydroxy-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)benzoic acid
• 化学式: C₁₃H₁₃N₃O₃
• 分子量: 259.26
• InChiKey: KLRPMRDAMFAVBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  98.2
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-醛基水杨酸 、 组胺 以 乙醇 为溶剂， 反应 1.0h， 生成 2-hydroxy-3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-4-yl)benzoic acid
  参考文献：
  名称：

  2-Hydroxy-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl)benzoate monohydrate

  摘要：

  The title molecule, C13H13N3O3.H2O, is in the form of a monohydrated zwitterion. The tetrahydropyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate molecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N-H...O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N-H...O and one O-H...N hydrogen bond, which interconnect the molecular ribbons.

  DOI：

  10.1107/s0108270102020371