1-(2-(ethylthio)-5-(trifluoromethyl)phenyl)ethan-1-one | 1186033-52-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-(ethylthio)-5-(trifluoromethyl)phenyl)ethan-1-one
• CAS: 1186033-52-2
• 化学式: C₁₁H₁₁F₃OS
• 分子量: 248.269
• InChiKey: KSDOOOAOBFUDNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-(2-(ethylthio)-5-(trifluoromethyl)phenyl)ethan-1-one 、 一氯丙酮 在 calcium oxide 作用下， 反应 3.0h， 生成 1-[3-Methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
  参考文献：
  名称：

  Synthesis and evaluation of 1-(benzo[b]thiophen-2-yl)ethanone analogues as novel anti-osteoporosis agents acting on BMP-2 promotor

  摘要：

  A novel series of 1-(benzo[b]thiophen-2-yl)ethanone analogues were prepared and evaluated for enhancing BMP-2 expression. Compounds 1-5, 7, 8, 12, 13 and 16, with upregulation rate values of 35.6%, 27.9%, 39.8%, 32.0%, 37.1%, 30.2%, 28.0%, 33.5%, 22.8% and 27.3% in vitro, respectively, at a concentration of 4 mu M, exhibited potent effect for enhancing BMP-2 expression. We also found that compounds 1 and 12 produced a dose-dependent increase on bone histology and histomorphometry, and effectively reduced bone defects induced by ovariectomy in an ovariectomized rat model (OVX). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.118
• 作为产物：
  描述：

  2-氯-5-(三氟甲基)苯乙酮 、 乙硫醇 在 sodium hydroxide 、 四丁基溴化铵 作用下， 以 水 为溶剂， 反应 5.0h， 生成 1-(2-(ethylthio)-5-(trifluoromethyl)phenyl)ethan-1-one
  参考文献：
  名称：

  Synthesis and evaluation of 1-(benzo[b]thiophen-2-yl)ethanone analogues as novel anti-osteoporosis agents acting on BMP-2 promotor

  摘要：

  A novel series of 1-(benzo[b]thiophen-2-yl)ethanone analogues were prepared and evaluated for enhancing BMP-2 expression. Compounds 1-5, 7, 8, 12, 13 and 16, with upregulation rate values of 35.6%, 27.9%, 39.8%, 32.0%, 37.1%, 30.2%, 28.0%, 33.5%, 22.8% and 27.3% in vitro, respectively, at a concentration of 4 mu M, exhibited potent effect for enhancing BMP-2 expression. We also found that compounds 1 and 12 produced a dose-dependent increase on bone histology and histomorphometry, and effectively reduced bone defects induced by ovariectomy in an ovariectomized rat model (OVX). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.118