3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridinium 2,4,6-trinitrophenolate

• 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: 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridinium 2,4,6-trinitrophenolate
• 英文别名: pyridoxinium picrate；pyridoxine; picrate；Pyridoxin; Picrat
• 化学式: C₆H₃N₃O₇*C₈H₁₁NO₃
• 分子量: 398.286
• InChiKey: QEAXMQLDKILKGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  28.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  223.23
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  吡哆醇盐酸盐 、 苦味酸 以 水 为溶剂， 生成 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridinium 2,4,6-trinitrophenolate
  参考文献：
  名称：

  Pyridoxinium picrate

  摘要：

  The title compound [systematic name: 3-hydroxy-4,5-bis-(hydroxymethyl)-2-methylpyridinium 2,4,6-trinitrophenolate], C8H12NO3+center dot C6H2N3O7-, is a complex of picric acid with pyridoxine. The asymmetric part of the unit cell contains one pyridoxinium cation and one picrate anion. The aromatic rings of the picrate anion and the pyridoxinium cation are inclined with a dihedral angle of 83.19 (7)degrees. An intramolecular hydrogen bond between OH and a nearby CH2OH group is observed in the cation. The hydrophobic layers at y = (1)/(2) are packed between the hydrophilic layers at y = 0.

  DOI：

  10.1107/s0108270106018373

文献信息

• Pyridoxinium picrate
  作者：K. Anitha、S. Athimoolam、S. Natarajan

  DOI：10.1107/s0108270106018373

  日期：2006.7.15

  The title compound [systematic name: 3-hydroxy-4,5-bis-(hydroxymethyl)-2-methylpyridinium 2,4,6-trinitrophenolate], C8H12NO3+center dot C6H2N3O7-, is a complex of picric acid with pyridoxine. The asymmetric part of the unit cell contains one pyridoxinium cation and one picrate anion. The aromatic rings of the picrate anion and the pyridoxinium cation are inclined with a dihedral angle of 83.19 (7)degrees. An intramolecular hydrogen bond between OH and a nearby CH2OH group is observed in the cation. The hydrophobic layers at y = (1)/(2) are packed between the hydrophilic layers at y = 0.