O,O-diethyl 1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-ylcarbonyloxy-(4-methoxyphenyl)methyl-phosphonate | 1146599-22-5

• 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: O,O-diethyl 1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-ylcarbonyloxy-(4-methoxyphenyl)methyl-phosphonate
• 英文别名: [Diethoxyphosphoryl-(4-methoxyphenyl)methyl] 1-[(6-chloropyridin-3-yl)methyl]-5-methyltriazole-4-carboxylate
• CAS: 1146599-22-5
• 化学式: C₂₂H₂₆ClN₄O₆P
• 分子量: 508.898
• InChiKey: VYQSJJBTZCSQGX-UHFFFAOYSA-N

物化性质

• 沸点：
  682.3±65.0 °C(predicted)
• 密度：
  1.36±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  34
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1,2,3-triazol-4-carbonyl chloride 、 diethyl (hydroxy(4-methoxyphenyl)methyl)phosphonate 在 三乙胺 作用下， 以 氯仿 为溶剂， 以89%的产率得到O,O-diethyl 1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-ylcarbonyloxy-(4-methoxyphenyl)methyl-phosphonate
  参考文献：
  名称：

  Synthesis and Biological Activity of Novel Phosphonate Derivatives Containing of Pyridyl and 1,2,3-Triazole Rings

  摘要：

  In order to search for novel agrochemicals with high activity and low toxicity, a series of phosphonate derivatives containing 1,2,3-triazolyl and pyridyl rings were synthesized using 2-chloro-5-(chloromethyl)-pyridine as the starting material. IR, 1 H NMR, 31P NMR, MS, and elemental analyses confirmed their structures. The crystal structure of 5a was determined by single crystal X-ray diffraction. Preliminary bioassays indicated that some of them possess good herbicidal and moderate fungicidal activities.

  DOI：

  10.1080/10426500701578522

文献信息

• Synthesis and Biological Activity of Novel Phosphonate Derivatives Containing of Pyridyl and 1,2,3-Triazole Rings
  作者：Xiao-Bao Chen、De-Qing Shi

  DOI：10.1080/10426500701578522

  日期：2008.4.18

  In order to search for novel agrochemicals with high activity and low toxicity, a series of phosphonate derivatives containing 1,2,3-triazolyl and pyridyl rings were synthesized using 2-chloro-5-(chloromethyl)-pyridine as the starting material. IR, 1 H NMR, 31P NMR, MS, and elemental analyses confirmed their structures. The crystal structure of 5a was determined by single crystal X-ray diffraction. Preliminary bioassays indicated that some of them possess good herbicidal and moderate fungicidal activities.