| 144309-64-8

• CAS: 144309-64-8
• 化学式: C₂₇H₂₅BrN₂O₄
• 分子量: 521.41
• InChiKey: WQPUKPCDCARZKZ-ILBGXUMGSA-N

物化性质

• 沸点：
  643.1±65.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.54
• 重原子数：
  34.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  68.2
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4'-bromo-4-methoxy-trans-chalcone 、 ethyl 2-chloro-(4-tolylhydrazono)acetate 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 30.0h， 以70%的产率得到
  参考文献：
  名称：

  Nuclear magnetic resonance spectroscopy and the structures of the regioisomeric products of the cycloaddition of C-ethoxycarbonyl-N-arylnitrilimines to α,β-unsaturated ketones

  摘要：

  H-1 NMR chemical shifts were used to assign the structures of the regioisomeric products obtained from the reactions of C-ethoxycarbonyl-N-arylnitrilimines 2A-E to alpha,beta-unsaturated ketones 3a-j. The assignments were based on the large observed difference between chemical shifts of the H-4 and H-5 of the 2-pyrazoline ring residue. Values of 1.29 +/- 0.06 and 0.34 +/- 0.03 ppm were found for DELTA-delta-4,5 for the 5-aroyl- and 4-aroyl-2-pyrazoline regioisomers 4 and 5, respectively. The regioselectivity in the studied cycloaddition reactions is interpreted in terms of FMO method.

  DOI：

  10.1016/0584-8539(92)80127-i