3,3-dimethyl-1-(4-(naphthalen-1-yl)phenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-one | 1527518-41-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3,3-dimethyl-1-(4-(naphthalen-1-yl)phenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
• 英文别名: 3,3-Dimethyl-1-(4-naphthalen-1-ylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one；3,3-dimethyl-1-(4-naphthalen-1-ylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one
• CAS: 1527518-41-7
• 化学式: C₂₄H₂₃N₃O₂
• 分子量: 385.466
• InChiKey: BLQGNGHVYYKRSY-UHFFFAOYSA-N

物化性质

• 沸点：
  573.4±60.0 °C(predicted)
• 密度：
  1.16±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-萘硼酸 、 三唑酮 在 palladium on activated charcoal 、 potassium carbonate 、 2-(二环己基膦基)联苯 作用下， 以 N,N-二甲基乙酰胺 、 水 为溶剂， 反应 48.0h， 以5%的产率得到3,3-dimethyl-1-(4-(naphthalen-1-yl)phenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
  参考文献：
  名称：

  Arylation of aryl chlorides, a convenient method for the synthesis of new potential triazolic fungicides

  摘要：

  We evaluated two alternative routes for the arylation of known chlorinated fungicides. The first pathway involved a SRN1 substitution, followed by Stille reaction, while the second consisted in a one step reaction by the Suzuki coupling. Both methodologies were useful to obtain new products that could be potential fungicides. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.11.067

文献信息

• Arylation of aryl chlorides, a convenient method for the synthesis of new potential triazolic fungicides
  作者：Natividad Herrera Cano、Ana N. Santiago

  DOI：10.1016/j.tet.2013.11.067

  日期：2014.1

  We evaluated two alternative routes for the arylation of known chlorinated fungicides. The first pathway involved a SRN1 substitution, followed by Stille reaction, while the second consisted in a one step reaction by the Suzuki coupling. Both methodologies were useful to obtain new products that could be potential fungicides. (C) 2013 Elsevier Ltd. All rights reserved.