(E)-{2-([(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino)phenyl}triphenylphosphoniumchloride | 1453253-08-1

• 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: (E)-{2-([(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino)phenyl}triphenylphosphoniumchloride
• 英文别名: Phosphonium, [2-[[(Z)-(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)methyl]amino]phenyl]triphenyl-；[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl]-triphenylphosphanium
• CAS: 1453253-08-1
• 化学式: C₃₅H₂₉N₃OP
• 分子量: 538.609
• InChiKey: NCEXMUAFMLUMDU-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (E)-{2-([(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino)phenyl}triphenylphosphoniumchloride 在 mercury(II) diacetate 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以82%的产率得到(E)-[(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl][2-(triphenylphosphonio)phenyl]amide
  参考文献：
  名称：

  Synthesis, structure, and properties of a new phosphorus-containing Schiff’s base, a derivative of pyrazole-5-one

  摘要：

  A new Schiff's base and its salt have been prepared from 2-aminophenyl(triphenyl)phosphonium chloride and 5-hydroxy-3-methyl-1-phenyl-4-formylpyrazole. The products structures have been proved by IR, H-1 NMR, and UV spectroscopy, mass spectrometry, X-ray diffraction analysis, and quantum-chemical modeling. Possible tautomerism and some properties of the products have been studied.

  DOI：

  10.1134/s107036321307013x
• 作为产物：
  描述：

  (2-aminophenyl)triphenylphosphonium chloride 、 5-Hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde 以 正丁醇 为溶剂， 反应 4.0h， 以58%的产率得到(E)-{2-([(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino)phenyl}triphenylphosphoniumchloride
  参考文献：
  名称：

  Synthesis, structure, and properties of a new phosphorus-containing Schiff’s base, a derivative of pyrazole-5-one

  摘要：

  A new Schiff's base and its salt have been prepared from 2-aminophenyl(triphenyl)phosphonium chloride and 5-hydroxy-3-methyl-1-phenyl-4-formylpyrazole. The products structures have been proved by IR, H-1 NMR, and UV spectroscopy, mass spectrometry, X-ray diffraction analysis, and quantum-chemical modeling. Possible tautomerism and some properties of the products have been studied.

  DOI：

  10.1134/s107036321307013x