| 1401620-57-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1401620-57-2
• 化学式: C₉H₁₁N₃O₄
• 分子量: 225.204
• InChiKey: ZPAYBNZDMMQLBH-ONEGZZNKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.39
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  95.58
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 苯肼 作用下， 以 neat (no solvent) 为溶剂， 生成 5-(2-Phenylpyrazol-3-yl)-1,3-diazinane-2,4,6-trione
  参考文献：
  名称：

  Silica supported sodium hydrogen sulfate (NaHSO4–SiO2): A novel, green catalyst for synthesis of pyrazole and pyranyl pyridine derivatives under solvent-free condition via heterocyclic β-enaminones

  摘要：

  NaHSO4-SiO2 is used as an efficient, mild and reusable catalyst for the synthesis of novel heterocyclic pyrazole (5a-h) and pyranyl pyridine (7a-h) derivatives via heterocyclic beta-enaminones (3a-d) under thermal solvent-free conditions. The remarkable features of this green, new methodology are high conversions, cleaner reaction profile, simple experimental and work-up procedures. Structures of the newly synthesized compounds have been elucidated on the basis of elemental analysis and spectral data (IR, H-1 NMR, C-13 NMR and mass spectrometry). The catalyst is characterized for the first time by using scanning electron microscopy-energy dispersive X-ray (SEM-EDX) and powder XRD. The catalyst can be reused several times without significant loss of its catalytic activity. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2012.07.024
• 作为产物：
  描述：

  5-乙酰基-2,4,6(1H,3H,5H)-嘧啶三酮 、 N,N-二甲基甲酰胺二甲基缩醛 以 neat (no solvent) 为溶剂， 反应 0.17h， 以89%的产率得到
  参考文献：
  名称：

  Silica supported sodium hydrogen sulfate (NaHSO4–SiO2): A novel, green catalyst for synthesis of pyrazole and pyranyl pyridine derivatives under solvent-free condition via heterocyclic β-enaminones

  摘要：

  NaHSO4-SiO2 is used as an efficient, mild and reusable catalyst for the synthesis of novel heterocyclic pyrazole (5a-h) and pyranyl pyridine (7a-h) derivatives via heterocyclic beta-enaminones (3a-d) under thermal solvent-free conditions. The remarkable features of this green, new methodology are high conversions, cleaner reaction profile, simple experimental and work-up procedures. Structures of the newly synthesized compounds have been elucidated on the basis of elemental analysis and spectral data (IR, H-1 NMR, C-13 NMR and mass spectrometry). The catalyst is characterized for the first time by using scanning electron microscopy-energy dispersive X-ray (SEM-EDX) and powder XRD. The catalyst can be reused several times without significant loss of its catalytic activity. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2012.07.024