| 1094365-10-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1094365-10-2
• 化学式: C₃₇H₂₉N₆O₄*Cl
• 分子量: 657.128
• InChiKey: KGDQZZXRFOCEHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.48
• 重原子数：
  48.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  122.18
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1-(9-anthracenylmethyl)benzimidazole 、 C₁₅H₁₃ClN₄O₄ 以 乙腈 为溶剂， 以35%的产率得到
  参考文献：
  名称：

  Anthracene-based ortho-phenylenediamine clefts for sensing carboxylates

  摘要：

  Two ortho-phenylenediamine-based new receptors 1 and 2 with an anthracene-coupled benzimidazolium motif have been designed and synthesized. The directed hydrogen bonds (both conventional and unconventional) and charge-charge interactions allowed the open clefts of both 1 and 2 to bind carboxylate, fluoride and dihydrogenphosphate anions with moderate binding constant values. The selectivity and sensitivity were ascertained by H-1 NMR, UV-vis and fluorescence spectroscopic methods. The binding cleft of 2 is found to be more effective than that of 1. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.05.096