2-bromo-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-propenoic acid | 51294-66-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-bromo-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-propenoic acid
• 英文别名: 2-Bromo-3-(3,5-dimethyl-1-phenyl-1h-pyrazol-4-yl)-2-propenoic acid；2-bromo-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
• CAS: 51294-66-7
• 化学式: C₁₄H₁₃BrN₂O₂
• 分子量: 321.173
• InChiKey: SVMJNGRJHKTKHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3,5-二甲基-1苯基吡唑-4-噻吩甲醛 在 硫酸 、 水 、 溴 、 sodium carbonate 、 sodium hydroxide 作用下， 以 乙醇 、 氯仿 、 水 为溶剂， 反应 63.25h， 生成 2-bromo-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-propenoic 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