2-[(2-imidazol-4-yl)ethyliminomethyl]-5-methylphenol | 1429650-25-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-[(2-imidazol-4-yl)ethyliminomethyl]-5-methylphenol
• 英文别名: 2-[2-(1H-imidazol-5-yl)ethyliminomethyl]-5-methylphenol
• CAS: 1429650-25-8
• 化学式: C₁₃H₁₅N₃O
• 分子量: 229.282
• InChiKey: LRRAWBVOXLEEKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  61.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[(2-imidazol-4-yl)ethyliminomethyl]-5-methylphenol 、 以 甲醇 为溶剂， 反应 36.0h， 以0.0638 g的产率得到fac-[Re(5Me-Sal-Hist)(CO)₃]
  参考文献：
  名称：

  Novel imino rhenium(I) tricarbonyl complexes of salicylidene-derived ligands: Synthesis, X-ray crystallographic studies, spectroscopic characterization and DFT calculations

  摘要：

  Novel rhenium(I) tricarbonyl complexes of the form fac-[Re(L,L '-Bid)(CO)(3)(S)] (L,L ' 10.1016/j.poly.2012. 08.059-Bid = N,O-Sal-type bidentate ligand, S = coordinating methanol or pyridine) were obtained by the reaction of the fac-fRe(CO)(3)](+) moiety with a range of 2-("T"-iminomethyl)-5-methylphenol Schiff-base ligands. Various biological functional groups ("T") with different electronic and steric properties were introduced at the imino nitrogen atom. The complexes were characterized spectroscopically by IR, H-1 and C-13 NMR. Three solid state structures were elucidated by X-ray diffraction and compared to DFT calculations employing B3LYP functions in combination with LANL2DZ. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.08.059