N,N'-dipyridoxyl(4,4'-diaminodiphenylether) | 380655-31-2

• 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: N,N'-dipyridoxyl(4,4'-diaminodiphenylether)
• 英文别名: 4-[[4-[4-[[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylideneamino]phenoxy]phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
• CAS: 380655-31-2
• 化学式: C₂₈H₂₆N₄O₅
• 分子量: 498.538
• InChiKey: DSQOWFBVFQQYQC-UHFFFAOYSA-N

物化性质

• 沸点：
  851.1±65.0 °C(predicted)
• 密度：
  1.30±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  141
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  吡哆醛盐酸盐 、 4,4'-二氨基二苯醚 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以89%的产率得到N,N'-dipyridoxyl(4,4'-diaminodiphenylether)
  参考文献：
  名称：

  N,N′-dipyridoxyl Schiff bases: Synthesis, experimental and theoretical characterization

  摘要：

  Three N,N'-dipyridoxyl Schiff bases (L1, L2 and L3) have been newly synthesized and characterized by IR, (1)H NMR, mass spectrometry and elemental analysis. Their optimized geometries together with the theoretical assignment of the vibrational frequencies and the (1)H NMR chemical shifts of them have been computed by using density functional theory (DFT) method. In the optimized structures of the Schiff bases, two pyridine rings are not in a same plane; however the substitutions are essentially in the same plane with the pyridine rings. Also, the benzene ring(s) in the bridge region is (are) not in the same plane with the pyridine rings and azomethine moieties. In all the species, engagement in intramolecular-hydrogen bonds causes to weakness of the phenolic O-H bonds. Consistency between the theoretical results and experimental evidence confirms suitability of the optimized geometries for the synthesized Schiff bases. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.08.067