| 1237748-27-4

• CAS: 1237748-27-4
• 化学式: C₁₄H₁₂N₆O₂
• 分子量: 296.288
• InChiKey: KOSMMRGLKIJZJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.17
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  116.67
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 三苯基膦 以 二氯甲烷 为溶剂， 反应 6.0h， 以40%的产率得到Ethyl 5-cyano-2-(4-methylphenyl)-4-[(triphenyl-lambda5-phosphanylidene)amino]pyrazole-3-carboxylate
  参考文献：
  名称：

  Regiospecific synthesis of 6-aryl-3-cyano-5-alkylamino/arylamino-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones via iminophosphorane-mediated annulation

  摘要：

  An efficient and straightforward approach to the synthesis of 6-aryl-3-cyano-5-alkylamino-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones 8 has been developed from the readily commercially available starting materials 4-methylaniline and malononitrile in five steps. The key to the pyrazolo[4, 3-d]pyrimidin-7(6H)-ones relies on an iminophosphorane-mediated annulation, followed by a nucleophilic addition with amines. The structures of the title compounds are clearly characterized by IR, H-1 NMR, MS, elemental analysis or X-ray diffraction crystallography. Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2010.04.114
• 作为产物：
  描述：

  ethyl 4-amino-3-cyano-1-(p-tolyl)-1H-pyrazole-5-carboxylate 在 三氟乙酸 、 sodium nitrite 、 sodium azide 作用下， 以70%的产率得到
  参考文献：
  名称：

  Regiospecific synthesis of 6-aryl-3-cyano-5-alkylamino/arylamino-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones via iminophosphorane-mediated annulation

  摘要：

  An efficient and straightforward approach to the synthesis of 6-aryl-3-cyano-5-alkylamino-1-p-tolyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones 8 has been developed from the readily commercially available starting materials 4-methylaniline and malononitrile in five steps. The key to the pyrazolo[4, 3-d]pyrimidin-7(6H)-ones relies on an iminophosphorane-mediated annulation, followed by a nucleophilic addition with amines. The structures of the title compounds are clearly characterized by IR, H-1 NMR, MS, elemental analysis or X-ray diffraction crystallography. Published by Elsevier Ltd.

  DOI：

  10.1016/j.tet.2010.04.114