2-Phenyl-2-(tetrahydro-pyran-2-yloxy)-pent-4-ynenitrile | 681124-00-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 英文名称: 2-Phenyl-2-(tetrahydro-pyran-2-yloxy)-pent-4-ynenitrile
• CAS: 681124-00-5
• 化学式: C₁₆H₁₇NO₂
• 分子量: 255.316
• InChiKey: BTLGXUMIJREWGY-UHFFFAOYSA-N

物化性质

• 沸点：
  400.6±45.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.97
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  42.25
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-Phenyl-2-(tetrahydro-pyran-2-yloxy)-pent-4-ynenitrile 在 copper(l) iodide 、 四(三苯基膦)钯 4-二甲氨基吡啶 、 对甲苯磺酸 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 正丁胺 作用下， 以 甲醇 、 二氯甲烷 、 苯 为溶剂， 生成 Acetic acid (Z)-6-chloro-1-cyano-1-phenyl-hex-5-en-3-ynyl ester
  参考文献：
  名称：

  Synthesis and DNA damaging ability of enediyne–polyamine conjugates

  摘要：

  Polyamine-enediyne conjugates were synthesized and exhibited potent DNA damaging ability under physiological conditions. The extent of their activity was shown to depend upon the polyamine length that regulates the DNA binding affinity of the conjugates, and enhanced DNA damaging activities were observed under slightly acidic conditions. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.12.139
• 作为产物：
  描述：

  benzaldehyde cyanohydrin (pyranyl ether) 、 3-溴丙炔 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 六甲基磷酰三胺 为溶剂， 以43%的产率得到2-Phenyl-2-(tetrahydro-pyran-2-yloxy)-pent-4-ynenitrile
  参考文献：
  名称：

  Synthesis and DNA damaging ability of enediyne–polyamine conjugates

  摘要：

  Polyamine-enediyne conjugates were synthesized and exhibited potent DNA damaging ability under physiological conditions. The extent of their activity was shown to depend upon the polyamine length that regulates the DNA binding affinity of the conjugates, and enhanced DNA damaging activities were observed under slightly acidic conditions. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.12.139