(2S)-3-(2,4-difluorophenyl)-2-methyl-3-oxopropyl acetate | 1101187-45-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2S)-3-(2,4-difluorophenyl)-2-methyl-3-oxopropyl acetate
• CAS: 1101187-45-4
• 化学式: C₁₂H₁₂F₂O₃
• 分子量: 242.222
• InChiKey: INCZZWXPTZYMEN-ZETCQYMHSA-N

物化性质

• 沸点：
  322.0±32.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (2S)-3-(2,4-difluorophenyl)-2-methyl-3-oxopropyl acetate 在 硫酸 、 水 作用下， 以 甲醇 为溶剂， 反应 23.0h， 以90%的产率得到(2S)-1-(2,4-difluorophenyl)-3-hydroxy-2-methylpropan-1-one
  参考文献：
  名称：

  Carbon analogs of antifungal dioxane-triazole derivatives: Synthesis and in vitro activities

  摘要：

  A new series of triazole compounds possessing a carbon atom in place of a sulfur atom were efficiently synthesized and their in vitro antifungal activities were investigated. The carbon analogs showed excellent in vitro activity against Candida, Cryptococcus, and Aspergillus species. The MICs of compound 1c against C. albicans ATCC24433, C. neoformans TIMM1855, and A. fumigatus ATCC26430 were 0.016, 0.016, and 0.125 mu g/mL, respectively (MICs of fluconazole: 0.5, >4, and >4 mu g/mL; MICs of itraconazole: 0.125, 0.25, and 0.25 mu g/mL). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.055
• 作为产物：
  描述：

  1,3-二氟苯 、 [(2S)-3-chloro-2-methyl-3-oxopropyl] acetate 在 aluminum (III) chloride 作用下， 以3.38 g的产率得到(2S)-3-(2,4-difluorophenyl)-2-methyl-3-oxopropyl acetate
  参考文献：
  名称：

  Carbon analogs of antifungal dioxane-triazole derivatives: Synthesis and in vitro activities

  摘要：

  A new series of triazole compounds possessing a carbon atom in place of a sulfur atom were efficiently synthesized and their in vitro antifungal activities were investigated. The carbon analogs showed excellent in vitro activity against Candida, Cryptococcus, and Aspergillus species. The MICs of compound 1c against C. albicans ATCC24433, C. neoformans TIMM1855, and A. fumigatus ATCC26430 were 0.016, 0.016, and 0.125 mu g/mL, respectively (MICs of fluconazole: 0.5, >4, and >4 mu g/mL; MICs of itraconazole: 0.125, 0.25, and 0.25 mu g/mL). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.055