2-isobutyryl-3-dimethylaminoacrylonitrile | 1228383-67-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-isobutyryl-3-dimethylaminoacrylonitrile
• 英文别名: (E/Z)-2-((dimethylamino)methylene)-4-methyl-3-oxopentanenitrile；2-(Dimethylaminomethylidene)-4-methyl-3-oxopentanenitrile；2-(dimethylaminomethylidene)-4-methyl-3-oxopentanenitrile
• CAS: 1228383-67-2
• 化学式: C₉H₁₄N₂O
• 分子量: 166.223
• InChiKey: YEHHIBTTYGLEDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  352.6±32.0 °C(Predicted)
• 密度：
  0.985±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-isobutyryl-3-dimethylaminoacrylonitrile 在 一水合肼 作用下， 以 甲醇 为溶剂， 以5.86 g的产率得到3-isopropyl-4-cyanopyrazole
  参考文献：
  名称：

  New trisubstituted cyanopyrazoles and cyanoscorpionates

  摘要：

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.12.016
• 作为产物：
  描述：

  3-氧代-4-甲基戊腈 、 N,N-二甲基甲酰胺二甲基缩醛 反应 18.0h， 生成 2-isobutyryl-3-dimethylaminoacrylonitrile
  参考文献：
  名称：

  New trisubstituted cyanopyrazoles and cyanoscorpionates

  摘要：

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.12.016

文献信息

• Facile Iterative Synthesis of 2,5-Terpyrimidinylenes as Nonpeptidic α-Helical Mimics
  作者：Laura Anderson、Mingzhou Zhou、Vasudha Sharma、Jillian M. McLaughlin、Daniel N. Santiago、Frank R. Fronczek、Wayne C. Guida、Mark L. McLaughlin

  DOI：10.1021/jo100272d

  日期：2010.6.18

  A facile iterative synthesis of 2,5-terpyrimidinylenes that are structurally analogous to alpha-helix mimics is presented. Condensation of amidines with readily prepared alpha,beta-unsaturated alpha-cyanoketones gives 5-cyano-substituted pyrimidines. Iterative transformation of the 5-cyano group into an amidine allows synthesis of 2,5-terpyrimidinylenes with variable groups at the 4-, 4'-, and 4 ''-positions. These compounds are designed to mimic the i, i + 4, and i + 7 sites of an alpha-helix.
• New trisubstituted cyanopyrazoles and cyanoscorpionates
  作者：Lava R. Kadel、John R. Kromer、Curtis E. Moore、David M. Eichhorn

  DOI：10.1016/j.poly.2016.12.016

  日期：2017.3

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.