2-(4-Nitro-1-octylpyrazol-3-yl)pyridine | 192711-36-7

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 2-(4-Nitro-1-octylpyrazol-3-yl)pyridine
• 英文别名: 2-(4-Nitro-1-octyl-1H-pyrazol-3-yl)pyridine；2-(4-nitro-1-octylpyrazol-3-yl)pyridine
• CAS: 192711-36-7
• 化学式: C₁₆H₂₂N₄O₂
• 分子量: 302.376
• InChiKey: PETMYHRXGSAHBI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  76.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(1-Octyl-3-pyrazolyl)pyridine 在 硫酸 、 硝酸 作用下， 反应 4.0h， 以70%的产率得到2-(4-Nitro-1-octylpyrazol-3-yl)pyridine
  参考文献：
  名称：

  Molybdenum-Catalyzed Olefin Epoxidation: Ligand Effects

  摘要：

  AbstractWe synthesized substituted pyrazolylpyridine ligands to examine their donor properties by spectroscopic (IR, NMR) and computational (AM 1) methods. The influence of the substitution patterns on spectroscopic and thermodynamic features of molybdenum oxobisperoxo complexes [(L–L)MoO(O2)2] (L–L=2‐(1‐alkyl‐3‐pyrazolyl)pyridine/pyrazine) correlates with the activities of the complexes in catalytic olefin epoxidation reactions. This further proof for the relation between the Lewis acidity and the catalytic activity of epoxidation catalysts supports a reaction mechanism in which the peroxo complex activates the oxidizing agent (H2O2, ROOH) instead of directly transferring an oxygen atom from a π2‐peroxo ligand to the olefin.

  DOI：

  10.1002/chem.19970030508

文献信息

• Molybdenum-Catalyzed Olefin Epoxidation: Ligand Effects
  作者：Werner R. Thiel、Jörg Eppinger

  DOI：10.1002/chem.19970030508

  日期：1997.5

  AbstractWe synthesized substituted pyrazolylpyridine ligands to examine their donor properties by spectroscopic (IR, NMR) and computational (AM 1) methods. The influence of the substitution patterns on spectroscopic and thermodynamic features of molybdenum oxobisperoxo complexes [(L–L)MoO(O2)2] (L–L=2‐(1‐alkyl‐3‐pyrazolyl)pyridine/pyrazine) correlates with the activities of the complexes in catalytic olefin epoxidation reactions. This further proof for the relation between the Lewis acidity and the catalytic activity of epoxidation catalysts supports a reaction mechanism in which the peroxo complex activates the oxidizing agent (H2O2, ROOH) instead of directly transferring an oxygen atom from a π2‐peroxo ligand to the olefin.