1-[4-(1,4,7,10,13-pentaoxa-16-azacycloctadecyl)benzyl]-2-aminomalonitrile | 1429306-80-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 1-[4-(1,4,7,10,13-pentaoxa-16-azacycloctadecyl)benzyl]-2-aminomalonitrile
• CAS: 1429306-80-8
• 化学式: C₂₃H₃₁N₅O₅
• 分子量: 457.53
• InChiKey: WVMWBQMZTQVGGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.23
• 重原子数：
  33.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  135.35
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-yl)benzaldehyde 、 2,3-diaminomaleonitrile 在 哌啶 作用下， 以 苯 为溶剂， 反应 8.5h， 以61.4%的产率得到1-[4-(1,4,7,10,13-pentaoxa-16-azacycloctadecyl)benzyl]-2-aminomalonitrile
  参考文献：
  名称：

  New diaminomaleonitrile derivatives containing aza-crown ether: Selective, sensitive and colorimetric chemosensors for Cu(II)

  摘要：

  Two novel soluble chemosensors based on Schiff-base diaminomaleonitrile derivatives which were modified by an aza-crown ether moiety have been synthesized. These chemosensors were fully characterized by H-1 NMR, C-13 NMR spectroscopy, mass spectrometry, IR, DSC and single crystal X-ray diffraction. The recognition abilities of the sensors with a range of metal ions were evaluated and their photophysical properties have been systematically investigated. DFT theoretical calculations were employed to understand the behavior of the sensors toward the Cu(II). The sensing mechanism was derived through experimental and theoretical calculations. The results consistently indicated that the monoaza-10-crown-5 species was the ideal sensor, which can be utilized to monitor Cu(II) in solution over a wide pH range. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.01.018