(E)-4-anilino-1,1-dimethoxy-4-methylsulfanylbut-3-en-2-one | 947230-71-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (E)-4-anilino-1,1-dimethoxy-4-methylsulfanylbut-3-en-2-one
• CAS: 947230-71-9
• 化学式: C₁₃H₁₇NO₃S
• 分子量: 267.349
• InChiKey: IZPOYRBTLFJXBU-FMIVXFBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  72.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (E)-4-anilino-1,1-dimethoxy-4-methylsulfanylbut-3-en-2-one 在 Selectfluor 作用下， 以 乙腈 为溶剂， 反应 0.5h， 生成 、 、 3-fluoro-1,1-dimethoxy-4-(methylsulfanyl)-4-(phenylamino)-but-3-en-2-one
  参考文献：
  名称：

  Synthesis of 3-Amino-4-fluoropyrazoles

  摘要：

  Fluorinated pyrazoles bearing additional functional groups that allow further functionalization are of considerable interest as building blocks in medicinal chemistry. The developed synthetic strategy for new 3-amino-4-fluoropyrazoles consists of a monofluorination of beta-methylthio-beta-enaminoketones using 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) (Selectfluor) toward the corresponding monofluorinated enaminoketones, followed by condensation with different hydrazines.

  DOI：

  10.1021/jo2000989
• 作为产物：
  描述：

  1,1-二甲氧基丙酮 、 硫代异氰酸苯酯 、 碘甲烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.58h， 以68%的产率得到(E)-4-anilino-1,1-dimethoxy-4-methylsulfanylbut-3-en-2-one
  参考文献：
  名称：

  Synthesis of 3-Amino-4-fluoropyrazoles

  摘要：

  Fluorinated pyrazoles bearing additional functional groups that allow further functionalization are of considerable interest as building blocks in medicinal chemistry. The developed synthetic strategy for new 3-amino-4-fluoropyrazoles consists of a monofluorination of beta-methylthio-beta-enaminoketones using 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) (Selectfluor) toward the corresponding monofluorinated enaminoketones, followed by condensation with different hydrazines.

  DOI：

  10.1021/jo2000989

文献信息

• Synthesis of 3-Amino-4-fluoropyrazoles
  作者：Riccardo Surmont、Guido Verniest、Mathias De Schrijver、Jan Willem Thuring、Peter ten Holte、Frederik Deroose、Norbert De Kimpe

  DOI：10.1021/jo2000989

  日期：2011.5.20

  Fluorinated pyrazoles bearing additional functional groups that allow further functionalization are of considerable interest as building blocks in medicinal chemistry. The developed synthetic strategy for new 3-amino-4-fluoropyrazoles consists of a monofluorination of beta-methylthio-beta-enaminoketones using 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) (Selectfluor) toward the corresponding monofluorinated enaminoketones, followed by condensation with different hydrazines.