1-(3-methoxypyrid-5-yl)-2-(3-pyrid-5-yl)ethyne | 1190645-02-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(3-methoxypyrid-5-yl)-2-(3-pyrid-5-yl)ethyne
• 英文别名: 3-Methoxy-5-(2-pyridin-3-ylethynyl)pyridine
• CAS: 1190645-02-3
• 化学式: C₁₃H₁₀N₂O
• 分子量: 210.235
• InChiKey: MHQBSKOQVZJDHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  35
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5-二硝基苯甲酸 、 1-(3-methoxypyrid-5-yl)-2-(3-pyrid-5-yl)ethyne 以 甲醇 为溶剂， 反应 48.0h， 生成 1-(3-methoxypyrid-5-yl)-2-(3-pyrid-5-yl)ethyne 3,5-dinitrobenzoic acid
  参考文献：
  名称：

  Controlling hydrogen-bond preferences in bipyridines with competing binding sites

  摘要：

  The design and synthesis of a family of supramolecular reagents (SRs) based on ethynyl-spaced substituted bipyridines are described, and their potential use as molecular 'hubs' for the predictable construction of binary and ternary co-crystals is explored. Each SR was synthesized in good yields through consecutive Pd-catalyzed Sonogashira cross-coupling reactions. Crystal structures of three binary co-crystals are presented with each structure clearly illustrating how accurate supramolecular assembly control can be achieved by increasing/decreasing the strength of the participating hydrogen-bond interactions. (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.11.033
• 作为产物：
  描述：

  3-溴吡啶 、 3-乙炔基-5-甲氧基-吡啶 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 以87%的产率得到1-(3-methoxypyrid-5-yl)-2-(3-pyrid-5-yl)ethyne
  参考文献：
  名称：

  Controlling hydrogen-bond preferences in bipyridines with competing binding sites

  摘要：

  The design and synthesis of a family of supramolecular reagents (SRs) based on ethynyl-spaced substituted bipyridines are described, and their potential use as molecular 'hubs' for the predictable construction of binary and ternary co-crystals is explored. Each SR was synthesized in good yields through consecutive Pd-catalyzed Sonogashira cross-coupling reactions. Crystal structures of three binary co-crystals are presented with each structure clearly illustrating how accurate supramolecular assembly control can be achieved by increasing/decreasing the strength of the participating hydrogen-bond interactions. (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.11.033