2-(1-(2-hydroxyethylthio)-2-methylpropan-2-yl)-1H-indazol-3(2H)-one | 1227927-32-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 2-(1-(2-hydroxyethylthio)-2-methylpropan-2-yl)-1H-indazol-3(2H)-one
• 英文别名: 2-[1-(2-hydroxyethylsulfanyl)-2-methylpropan-2-yl]-1H-indazol-3-one
• CAS: 1227927-32-3
• 化学式: C₁₃H₁₈N₂O₂S
• 分子量: 266.364
• InChiKey: VGDAQVVVDMSRRY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  77.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,3-dimethyl-2,3-dihydrooxazolo[3,2-b]indazole 、 2-巯基乙醇 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以95%的产率得到2-(1-(2-hydroxyethylthio)-2-methylpropan-2-yl)-1H-indazol-3(2H)-one
  参考文献：
  名称：

  Nucleophilic Substitution of Oxazino-/Oxazolino-/Benzoxazin [3,2-b]indazoles: An Effective Route to 1H-Indazolones

  摘要：

  A variety of nucleophiles, thiolates, alkoxides, amines, iodide, and cyanide, react with oxazino-, oxazolino-, and benzoxazin[3,2-b]indazoles under microwave conditions to yield a diverse set of 2-substituted 1H-indazolones. The synthetic utility of these indazoles is further demonstrated by ANRORC (addition of the nucleophile, ring-opening, and ring closure) reactions to yield isomeric pyrazoloindazolones by a process wherein iodide acts first as a nucleophile and subsequently as a leaving group.

  DOI：

  10.1021/ol100751n

文献信息

• Nucleophilic Substitution of Oxazino-/Oxazolino-/Benzoxazin [3,2-<i>b</i>]indazoles: An Effective Route to 1<i>H</i>-Indazolones
  作者：Michael B. Donald、Wayne E. Conrad、James S. Oakdale、Jeffrey D. Butler、Makhluf J. Haddadin、Mark J. Kurth

  DOI：10.1021/ol100751n

  日期：2010.6.4

  A variety of nucleophiles, thiolates, alkoxides, amines, iodide, and cyanide, react with oxazino-, oxazolino-, and benzoxazin[3,2-b]indazoles under microwave conditions to yield a diverse set of 2-substituted 1H-indazolones. The synthetic utility of these indazoles is further demonstrated by ANRORC (addition of the nucleophile, ring-opening, and ring closure) reactions to yield isomeric pyrazoloindazolones by a process wherein iodide acts first as a nucleophile and subsequently as a leaving group.