methyl[hydroxy(3-hydroxy-5-hydroxymethyl-2-methylpyridin-1-ium-4-yl)methyl] phosphonate

• 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: methyl[hydroxy(3-hydroxy-5-hydroxymethyl-2-methylpyridin-1-ium-4-yl)methyl] phosphonate
• 英文别名: [Hydroxy-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]-methoxyphosphinic acid；[hydroxy-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]-methoxyphosphinic acid
• 化学式: C₉H₁₄NO₆P
• 分子量: 263.187
• InChiKey: YHHBHSSLPHMERR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.4
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  124
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  甲醇 、 吡哆醛 在 diphenyl phosphite 作用下， 反应 3.0h， 以25%的产率得到methyl[hydroxy(3-hydroxy-5-hydroxymethyl-2-methylpyridin-1-ium-4-yl)methyl] phosphonate
  参考文献：
  名称：

  1-Alkoxy-7-hydroxy-1,3-dihydrofuro[3,4-c]pyridinium Salts

  摘要：

  New salt structures have been synthesized from pyridoxal and various organic and inorganic acids.

  DOI：

  10.1134/s1070428018040103

文献信息

• Reaction of Pyridoxal with Hydrophosphoryl Compounds
  作者：Lyudmila K. Kibardina、Alexey V. Trifonov、Alexey B. Dobrynin、Michael A. Pudovik、Alexander R. Burilov、Oleg G. Sinyashin

  DOI：10.1002/hc.21319

  日期：2016.7

  AbstractThe products of carbonyl phosphonylation of pyridoxal with dialkylphosphinous acid, alkylphosphinic acid ethyl esters, and phosphorous acid dialkyl (or diphenyl) esters have been obtained for the first time. In some cases, the products of addition are hydrolytically unstable and stabilized by forming internal betaine structures. The reaction of pyridoxal with phosphorous acid in alcohol solutions gives alkoxyfuropyridines possessing the iminium nitrogen atom. The structure and composition of the prepared compounds have been established by 31P and 1H NMR spectroscopy, mass spectrometry (MALDI‐TOF), and X‐ray analysis.