3,4-dibromo-4-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)-2-oxobutanoic acid | 1295568-25-0

• 英文名称: 3,4-dibromo-4-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)-2-oxobutanoic acid
• CAS: 1295568-25-0
• 化学式: C₂₀H₁₆Br₂N₂O₄
• 分子量: 508.166
• InChiKey: XQWUCXWAHWXUNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  81.42
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3,4-dibromo-4-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)-2-oxobutanoic acid 在 水 作用下， 反应 1.25h， 生成 4-bromo-3-hydroxy-5-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]furan-2(5H)-one
  参考文献：
  名称：

  Synthesis of some substituted furan-2(5H)-ones and derived quinoxalinones as potential anti-microbial and anti-cancer agents

  摘要：

  In search for novel anti-cancer and anti-microbial agents with promising pharmacotoxicological profile, the synthesis of some substituted 4-halofuran-2(5H)-ones (8a-l, 9, 11) and derived halogenated quinoxalin-2(1H)-ones (12a-d) is described. Some of the halogenated furanones were readily oxidized to the corresponding 2-bromo-2-propenoic acids (13a-c) with hydrogen peroxide in alkaline medium. Twenty-two compounds were preliminary tested for their in vitro activity against three bacteria and one fungus and revealed encouraging activity. On the other hand, three compounds were screened as anti-cancer agents using cell line panel protocol and 22 compounds were subjected to cycline-dependent kinases (CDKs) inhibition screening program but were inactive.

  DOI：

  10.1007/s00044-010-9394-2
• 作为产物：
  描述：

  在 硫酸 、 溴 作用下， 以 氯仿 、 水 为溶剂， 反应 1.0h， 生成 3,4-dibromo-4-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)-2-oxobutanoic acid
  参考文献：
  名称：

  Synthesis of some substituted furan-2(5H)-ones and derived quinoxalinones as potential anti-microbial and anti-cancer agents

  摘要：

  In search for novel anti-cancer and anti-microbial agents with promising pharmacotoxicological profile, the synthesis of some substituted 4-halofuran-2(5H)-ones (8a-l, 9, 11) and derived halogenated quinoxalin-2(1H)-ones (12a-d) is described. Some of the halogenated furanones were readily oxidized to the corresponding 2-bromo-2-propenoic acids (13a-c) with hydrogen peroxide in alkaline medium. Twenty-two compounds were preliminary tested for their in vitro activity against three bacteria and one fungus and revealed encouraging activity. On the other hand, three compounds were screened as anti-cancer agents using cell line panel protocol and 22 compounds were subjected to cycline-dependent kinases (CDKs) inhibition screening program but were inactive.

  DOI：

  10.1007/s00044-010-9394-2