6-bromo-2-butyl-7-((2-(pyridin-2-yl)ethyl)amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione | 936561-87-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 6-bromo-2-butyl-7-((2-(pyridin-2-yl)ethyl)amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
• CAS: 936561-87-4
• 化学式: C₂₃H₂₂BrN₃O₂
• 分子量: 452.351
• InChiKey: YHDDXSGLBIMIDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.05
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  62.3
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6-bromo-2-butyl-7-((2-(pyridin-2-yl)ethyl)amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione 在 三溴化磷 、 potassium carbonate 、 potassium iodide 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 33.0h， 生成 6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-2-butyl-7-(2-pyridin-2-ylethylamino)benzo[de]isoquinoline-1,3-dione
  参考文献：
  名称：

  Ratiometric and Highly Selective Fluorescent Sensor for Cadmium under Physiological pH Range:  A New Strategy to Discriminate Cadmium from Zinc

  摘要：

  In a neutral aqueous environment, a new ratiometric Cd2+ fluorescent sensor 1a can successfully discriminate Cd2+ from Zn2+ by undergoing two different internal charge transfer (ICT) processes, and the high selectivity of sensor 1a to Cd2+ over some other metals was also observed. Moreover, through structure derivation and a series of NMR studies, the unique role of the 2-picolyl group (the part in red in the abstract graphic) in the sensor 1a-Cd2+ complexation was disclosed.

  DOI：

  10.1021/jo070033y
• 作为产物：
  描述：

  N-butyl-4-bromo-5-nitro-1,8-naphthalimide 、 2-(2-氨乙基)吡啶 以 乙二醇甲醚 为溶剂， 反应 3.0h， 以85%的产率得到6-bromo-2-butyl-7-((2-(pyridin-2-yl)ethyl)amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
  参考文献：
  名称：

  Ratiometric and Highly Selective Fluorescent Sensor for Cadmium under Physiological pH Range:  A New Strategy to Discriminate Cadmium from Zinc

  摘要：

  In a neutral aqueous environment, a new ratiometric Cd2+ fluorescent sensor 1a can successfully discriminate Cd2+ from Zn2+ by undergoing two different internal charge transfer (ICT) processes, and the high selectivity of sensor 1a to Cd2+ over some other metals was also observed. Moreover, through structure derivation and a series of NMR studies, the unique role of the 2-picolyl group (the part in red in the abstract graphic) in the sensor 1a-Cd2+ complexation was disclosed.

  DOI：

  10.1021/jo070033y