| 1370471-22-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1370471-22-9
• 化学式: C₂₀H₂₁BrClN₅O₂
• 分子量: 478.776
• InChiKey: SUMXWFSTENUDOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  98.17
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  prop-2-yn-1-yl 2-oxo-2H-chromene-3-carboxylate 、 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 二甲基亚砜 、 叔丁醇 为溶剂， 反应 20.0h， 以96%的产率得到[1-[2-(4-bromo-N-[2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl]anilino)-2-oxoethyl]triazol-4-yl]methyl 2-oxochromene-3-carboxylate
  参考文献：
  名称：

  Step-economic and cost effective synthesis of coumarin based blue emitting fluorescent dyes

  摘要：

  Cost effective and green protocols for the synthesis of two new series of coumarin based blue light emitting fluorophores named as 'Beta Fluors' and 'Alpha Fluors' are described. The coumarin alkylamide based Beta Fluors are developed using a one-step multi-component process in the presence of phenyl boronic acid as an efficient green catalyst. The Alpha Fluors are structured with coumarin-triazole-carboxamide peptidomimetics and their synthesis involves the 'click with MCR' concept. The new fluorophores gave high Stoke's shift values for the emission wavelengths and their structural features are promising for further fine tuning to obtain preferred emission maxima. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.06.071
• 作为产物：
  描述：

  N-(4-bromophenyl)-N-(2-(tert-butylamino)-1-(2-chlorophenyl)-2-oxoethyl)-2-chloroacetamide 在 sodium azide 、 potassium carbonate 作用下， 以 异丁酰胺 为溶剂， 反应 4.0h， 生成
  参考文献：
  名称：

  Stereoselective synthesis of bio-hybrid amphiphiles of coumarin derivatives by Ugi–Mannich triazole randomization using copper catalyzed alkyne azide click chemistry

  摘要：

  An efficient synthesis of ester-triazole-amide amphiphiles of coumarin derivatives by triazole randomization based on click approach is described. Twenty-five small peptide azides were synthesized using Ugi or alternate Mannich-type multi-component reactions. The new azides were then used for the triazole randomization of alkyne functionalized coumarin ester under CuAAC conditions. Sixty-five new peptide bio-hybrids are obtained in near quantitative yield with high regio and stereoselectivity. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.111