1-(5-nitropyridin-2-yl)-4-(phenylcarbonyl)piperazine | 1062298-91-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-(5-nitropyridin-2-yl)-4-(phenylcarbonyl)piperazine
• 英文别名: [4-(5-Nitropyridin-2-yl)piperazin-1-yl]-phenylmethanone
• CAS: 1062298-91-2
• 化学式: C₁₆H₁₆N₄O₃
• 分子量: 312.328
• InChiKey: LCVBRZWQBMHXKF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  82.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(5-nitropyridin-2-yl)-4-(phenylcarbonyl)piperazine 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 70.0 ℃ 、100.0 kPa 条件下， 反应 0.5h， 以93%的产率得到6-[4-(phenylcarbonyl)piperazin-1-yl]pyridin-3-amine
  参考文献：
  名称：

  Synthesis and solid state study of pyridine- and pyrimidine-based fragment libraries

  摘要：

  A library of pyridines and pyrimidines has been synthesised in excellent yields employing microwave and flow chemistry methodologies. Work-up bottlenecks have been facilitated substantially by the use of supported reagents and many of the final compounds have been studied in the solid state by single crystal X-ray diffraction. Crown Copyright (C) 2011 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.07.147
• 作为产物：
  描述：

  2-溴-5-硝基吡啶 在 potassium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 18.25h， 生成 1-(5-nitropyridin-2-yl)-4-(phenylcarbonyl)piperazine
  参考文献：
  名称：

  Synthesis and solid state study of pyridine- and pyrimidine-based fragment libraries

  摘要：

  A library of pyridines and pyrimidines has been synthesised in excellent yields employing microwave and flow chemistry methodologies. Work-up bottlenecks have been facilitated substantially by the use of supported reagents and many of the final compounds have been studied in the solid state by single crystal X-ray diffraction. Crown Copyright (C) 2011 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.07.147

文献信息

• Synthesis and solid state study of pyridine- and pyrimidine-based fragment libraries
  作者：John Spencer、Hiren Patel、Samantha K. Callear、Simon J. Coles、John J. Deadman

  DOI：10.1016/j.tetlet.2011.07.147

  日期：2011.11

  A library of pyridines and pyrimidines has been synthesised in excellent yields employing microwave and flow chemistry methodologies. Work-up bottlenecks have been facilitated substantially by the use of supported reagents and many of the final compounds have been studied in the solid state by single crystal X-ray diffraction. Crown Copyright (C) 2011 Published by Elsevier Ltd. All rights reserved.