[3-(4-chlorophenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone | 861881-85-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [3-(4-chlorophenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
• CAS: 861881-85-8
• 化学式: C₁₈H₁₇ClO₅
• 分子量: 348.783
• InChiKey: SKKMIOPOXCHTKO-UHFFFAOYSA-N

物化性质

• 沸点：
  487.5±45.0 °C(Predicted)
• 密度：
  1.294±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  57.29
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [3-(4-chlorophenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone 在 一水合肼 作用下， 以 乙醇 为溶剂， 生成 5-(4-Chloro-phenyl)-3-(3,4,5-trimethoxy-phenyl)-4,5-dihydro-1H-pyrazol-4-ol
  参考文献：
  名称：

  Synthesis and biological evaluation of chalcones and their derived pyrazoles as potential cytotoxic agents

  摘要：

  A series of substituted chalcones and their corresponding pyrazoles were synthesized and evaluated for in vitro cytotoxic activity against a panel of human cancer cell lines. Out of 93 compounds screened, 8 compounds, 1s, 3i,j,n, 4i,j,n and 4s, showed marked activity. Compounds 4j,n and 4s were found to be the most promising in this study. SAR is also discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.121
• 作为产物：
  描述：

  4-氯苯甲醛 在 氢氧化钾 、 sodium hydroxide 、 双氧水 作用下， 以 乙醇 为溶剂， 生成 [3-(4-chlorophenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
  参考文献：
  名称：

  Synthesis and biological evaluation of chalcones and their derived pyrazoles as potential cytotoxic agents

  摘要：

  A series of substituted chalcones and their corresponding pyrazoles were synthesized and evaluated for in vitro cytotoxic activity against a panel of human cancer cell lines. Out of 93 compounds screened, 8 compounds, 1s, 3i,j,n, 4i,j,n and 4s, showed marked activity. Compounds 4j,n and 4s were found to be the most promising in this study. SAR is also discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.121