di-tert-butyl 3-[(2,6-dimethylphenyl)amino]-5,8-dioxo-5,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-1,2-dicarboxylate | 1207164-56-4

• 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
• 英文名称: di-tert-butyl 3-[(2,6-dimethylphenyl)amino]-5,8-dioxo-5,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-1,2-dicarboxylate
• 英文别名: ditert-butyl 3-(2,6-dimethylanilino)-5,8-dioxo-1H-pyrazolo[1,2-a]pyridazine-1,2-dicarboxylate
• CAS: 1207164-56-4
• 化学式: C₂₅H₃₁N₃O₆
• 分子量: 469.538
• InChiKey: DCWONAWGKDSHQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  丁炔二酸二叔丁酯 乙炔二羧酸二叔丁酯 、 抑芽丹 、 2,6-二甲基苯基异腈 以 丙酮 为溶剂， 反应 48.17h， 以84%的产率得到di-tert-butyl 3-[(2,6-dimethylphenyl)amino]-5,8-dioxo-5,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-1,2-dicarboxylate
  参考文献：
  名称：

  Facile synthesis of 1H-pyrazolo[1,2-a]pyridazine-5,8-dione derivatives by a one-pot, three-component reactions

  摘要：

  Protonation of the highly reactive 1:1 intermediate produced in the reaction between alkyl or aryl isocyanides and electron-deficient acetylenic esters with 3,6-dihydroxypyridazine, leads to a vinylisonitrilium cation, which undergoes an addition reaction with the conjugate base of the 3,6-dihydroxypyridazine to produce dialkyl 3-(alkyl or arylamino)-5,8-dioxo-5,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-1,2-dicarboxylates in good yields at room temperature. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.10.114

文献信息

• Facile synthesis of 1H-pyrazolo[1,2-a]pyridazine-5,8-dione derivatives by a one-pot, three-component reactions
  作者：Mohammad Bagher Teimouri、Farideh Mansouri、Reihaneh Bazhrang

  DOI：10.1016/j.tet.2009.10.114

  日期：2010.1

  Protonation of the highly reactive 1:1 intermediate produced in the reaction between alkyl or aryl isocyanides and electron-deficient acetylenic esters with 3,6-dihydroxypyridazine, leads to a vinylisonitrilium cation, which undergoes an addition reaction with the conjugate base of the 3,6-dihydroxypyridazine to produce dialkyl 3-(alkyl or arylamino)-5,8-dioxo-5,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-1,2-dicarboxylates in good yields at room temperature. (C) 2009 Elsevier Ltd. All rights reserved.