5-bromo-2-[2,4-dioxo-4-(thiophen-2-yl)butanamido]benzoic acid | 1601484-32-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-bromo-2-[2,4-dioxo-4-(thiophen-2-yl)butanamido]benzoic acid
• 英文别名: 5-Bromo-2-[2,4-dioxo-4-(thiophen-2-yl)butanamido]-benzoic acid；5-bromo-2-[(2,4-dioxo-4-thiophen-2-ylbutanoyl)amino]benzoic acid
• CAS: 1601484-32-5
• 化学式: C₁₅H₁₀BrNO₅S
• 分子量: 396.218
• InChiKey: HVBDFJSRYQCTNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  129
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  cobalt(II) chloride hexahydrate 、 5-bromo-2-[2,4-dioxo-4-(thiophen-2-yl)butanamido]benzoic acid 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 [Co(5-bromo-2-[2,4-dioxo-4-(thiophen-2-yl)butanamido]benzoic acid)(H₂O)₂].2H₂O
  参考文献：
  名称：

  Synthesis and spectroscopic studies of Mn(II), Co(II), and Cu(II) complexes of novel 2-[2,4-Dioxo-4-(thiophen-2-yl)butanamido]benzoic acid ligands

  摘要：

  Mn(II), Co(II), and Cu(II) complexes with novel heterocyclic ligands derived from anthranilic acid and its 5-bromo derivative with ethyl-2-thionylpyruvate were synthesized and characterized by means of elemental analysis, molar conductivity, spectral methods (IR, H-1 NMR, and UV-Vis spectra) and simultaneous thermal analysis (TG and DTG) techniques. The IR spectra of the two ligands and their complexes were used to identify the type of bonding. The kinetic thermodynamic parameters such as: E*, Delta H*, Delta S*, and Delta G* were estimated from the DTG curves. New ligands and their complexes have been tested for their possible antibacterial and antifungal activity.

  DOI：

  10.1134/s1070363214030311
• 作为产物：
  描述：

  2-乙酰基噻吩 在 sodium methylate 、 溶剂黄146 作用下， 反应 1.33h， 生成 5-bromo-2-[2,4-dioxo-4-(thiophen-2-yl)butanamido]benzoic acid
  参考文献：
  名称：

  Synthesis and spectroscopic studies of Mn(II), Co(II), and Cu(II) complexes of novel 2-[2,4-Dioxo-4-(thiophen-2-yl)butanamido]benzoic acid ligands

  摘要：

  Mn(II), Co(II), and Cu(II) complexes with novel heterocyclic ligands derived from anthranilic acid and its 5-bromo derivative with ethyl-2-thionylpyruvate were synthesized and characterized by means of elemental analysis, molar conductivity, spectral methods (IR, H-1 NMR, and UV-Vis spectra) and simultaneous thermal analysis (TG and DTG) techniques. The IR spectra of the two ligands and their complexes were used to identify the type of bonding. The kinetic thermodynamic parameters such as: E*, Delta H*, Delta S*, and Delta G* were estimated from the DTG curves. New ligands and their complexes have been tested for their possible antibacterial and antifungal activity.

  DOI：

  10.1134/s1070363214030311