1-(4-fluorophenyl)-3,6,6-trimethyl-6,7-dihydro-1H-indazol-4(5H)-one | 36767-58-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-fluorophenyl)-3,6,6-trimethyl-6,7-dihydro-1H-indazol-4(5H)-one
• 英文别名: 1-(4-fluoro-phenyl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indazol-4-one；1-(4-fluorophenyl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one；1-(4-fluorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
• CAS: 36767-58-5
• 化学式: C₁₆H₁₇FN₂O
• mdl: MFCD03036565
• 分子量: 272.322
• InChiKey: UMZHTQSRHUUFHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-乙酰基-5,5-二甲基-1,3-环己二酮 、 4-氟苯肼盐酸盐 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以85%的产率得到1-(4-fluorophenyl)-3,6,6-trimethyl-6,7-dihydro-1H-indazol-4(5H)-one
  参考文献：
  名称：

  Regioselective synthesis of fluorine-containing indazolones from 2-acylcyclohexane-1,3-diones

  摘要：

  New regioisomeric indazolones containing fluorine atoms in the aromatic ring have been synthesized in high yield by the interaction of 2-acylcyclohexane-1,3-diones, and of their enol methyl ethers, obtained by methylating the initial beta,beta '-triketones with dimethyl sulfate in the presence of calcined potassium carbonate, with 4-fluorophenylhydrazine hydrochloride and with pentafluorophenylhydrazine. The structures of the synthesized compounds were confirmed by data of IR and H-1, C-13, and F-19 NMR spectra.

  DOI：

  10.1007/s10593-008-0044-2

文献信息

• Regioselective synthesis of fluorine-containing indazolones from 2-acylcyclohexane-1,3-diones
  作者：T. S. Khlebnicova、V. G. Isakova、F. A. Lakhvich、P. V. Kurman

  DOI：10.1007/s10593-008-0044-2

  日期：2008.3

  New regioisomeric indazolones containing fluorine atoms in the aromatic ring have been synthesized in high yield by the interaction of 2-acylcyclohexane-1,3-diones, and of their enol methyl ethers, obtained by methylating the initial beta,beta '-triketones with dimethyl sulfate in the presence of calcined potassium carbonate, with 4-fluorophenylhydrazine hydrochloride and with pentafluorophenylhydrazine. The structures of the synthesized compounds were confirmed by data of IR and H-1, C-13, and F-19 NMR spectra.