3-(pent-4-en-2-yn-1-yloxy)propanenitrile | 1203448-03-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(pent-4-en-2-yn-1-yloxy)propanenitrile
• CAS: 1203448-03-6
• 化学式: C₈H₉NO
• 分子量: 135.166
• InChiKey: CPMGOSZRCPSCST-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.11
• 重原子数：
  10.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  33.02
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-(pent-4-en-2-yn-1-yloxy)propanenitrile 、 苄基三乙基氯化铵 在 sodium hydroxide 作用下， 以 氯仿 、 水 为溶剂， 以80.1%的产率得到
  参考文献：
  名称：

  Functional derivatives of acetylene as reagents for inhibiting the growth of sulfate-reducing bacteria in oil production

  摘要：

  The [4+2] and [2+1] cycloaddition reaction of vinylacetylene derivatives with cyclopentadiene (hexachlorocyclopentadiene) and dichlorocarbene was used to prepare the corresponding cyclic derivatives that contain a triple bond and a functional group in the side chain and exhibit bactericidal activity against sulfate-reducing bacteria. It has been found that bacterial growth is suppressed at a reagent concentration of 50-200 mg/l. The introduction of electron-withdrawing chlorine atoms into the cycle is shown to reduce the bactericidal activity of bicyclic ethers and alcohols.

  DOI：

  10.1134/s0965544110060137

文献信息

• Investigation of diene condensation of primary vinylacetylene and allylacetylene alcohols and their ethers and esters with polychlorocyclic dienes
  作者：M. G. Veliev、A. Z. Chalabieva、A. F. Mamedova

  DOI：10.1134/s1070428009050029

  日期：2009.5

  The diene condensation of primary vinylacetylene and allylacetylene alcohols, their esters and ethers with polychlorocyclopentadienes proceeded regioselectively at the double bond of the dienophile leading to the formation of the corresponding polychlorobicyclic adducts of the endo-configuration. Kinetic parameters were determined, quantum-chemical calculations of dienes and some dienophiles were performed

  伯乙烯基乙炔和烯丙基乙炔醇，它们的酯和醚与聚氯环戊二烯的二烯缩合在亲二烯体的双键上区域选择性地进行，导致形成内构型的相应多氯双环加合物。确定了动力学参数，进行了二烯和一些亲二烯体的量子化学计算。经受各种化学转化，特别是氧化和乙炔-丙二烯重排的聚氯二环乙炔醇，形成了新的功能衍生物。