| 1621516-62-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1621516-62-8
• 化学式: Br*C₁₆H₁₅N₄O
• 分子量: 359.225
• InChiKey: KOJJRPXXFFXUOO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.19
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  51.66
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  六氟磷酸钾 、 bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 在 silver(l) oxide 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以54%的产率得到
  参考文献：
  名称：

  Efficient and versatile transfer hydrogenation catalysts: Iridium (III) and ruthenium (II) complexes with 4-acetylbenzyl-N-heterocyclic carbenes

  摘要：

  New 4-acetylbenzyl-N-heterocyclic carbene ligands (1-4) have been used to synthesize iridium complexes 6-9 and ruthenium complex 10. All complexes were characterized by FT-IR, H-1 and C-13 NMR spectroscopy, elemental analysis, and in the case of 6, by X-ray diffraction studies. The catalytic performance of these iridium and ruthenium complexes for transfer hydrogenation of ketones and imines and N-alkylation of amines with primary alcohols were tested in a range of substrates, and showed high catalytic activity with 1 mol% catalytic loading. The neutral complex 8 with two acetyl groups also showed good catalytic efficiency under lower catalyst loading (0.01 mol%), with the maximum TON of 8000, while on the other hand, the cationic complex 9 with PF6- as counteranion showed good to excellent catalytic activity toward the N-alkylation of amines in a wide scope of substrates. We also found out that the Ir complex 6' was formed through the intramolecular C-H activition of 6 under the transfer hydrogenation conditions. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2014.06.004
• 作为产物：
  描述：

  1-(4-(溴甲基)苯基)乙酮 、 2-(1H-咪唑-1-基)嘧啶 以 甲苯 为溶剂， 反应 12.0h， 以85%的产率得到
  参考文献：
  名称：

  Efficient and versatile transfer hydrogenation catalysts: Iridium (III) and ruthenium (II) complexes with 4-acetylbenzyl-N-heterocyclic carbenes

  摘要：

  New 4-acetylbenzyl-N-heterocyclic carbene ligands (1-4) have been used to synthesize iridium complexes 6-9 and ruthenium complex 10. All complexes were characterized by FT-IR, H-1 and C-13 NMR spectroscopy, elemental analysis, and in the case of 6, by X-ray diffraction studies. The catalytic performance of these iridium and ruthenium complexes for transfer hydrogenation of ketones and imines and N-alkylation of amines with primary alcohols were tested in a range of substrates, and showed high catalytic activity with 1 mol% catalytic loading. The neutral complex 8 with two acetyl groups also showed good catalytic efficiency under lower catalyst loading (0.01 mol%), with the maximum TON of 8000, while on the other hand, the cationic complex 9 with PF6- as counteranion showed good to excellent catalytic activity toward the N-alkylation of amines in a wide scope of substrates. We also found out that the Ir complex 6' was formed through the intramolecular C-H activition of 6 under the transfer hydrogenation conditions. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2014.06.004