5-(苯并噻唑-2-基)-呋喃-2-羧酸 | 32277-89-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 5-(苯并噻唑-2-基)-呋喃-2-羧酸
• 英文名称: 2-(2'-Benzothiazolyl)-5-carboxy-furan
• 英文别名: 2-(5-carboxy-2-furyl)benzothiazole；5-benzothiazol-2-yl-furan-2-carboxylic acid；5-(1,3-Benzothiazol-2-yl)furan-2-carboxylic acid
• CAS: 32277-89-7
• 化学式: C₁₂H₇NO₃S
• mdl: MFCD06336110
• 分子量: 245.258
• InChiKey: WMCXRJZXJIMEPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  91.6
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090

反应信息

• 作为产物：
  描述：

  (5-苯并噻唑-2-基-呋喃-2-基)-甲醇 在 potassium permanganate 作用下， 以 水 为溶剂， 以28%的产率得到5-(苯并噻唑-2-基)-呋喃-2-羧酸
  参考文献：
  名称：

  2-（2-呋喃基）苯并噻唑的合成及性质

  摘要：

  The electrophilic reactions (nitration, bromination, hydroxymethylation, formylation, acylation) and radical substitution reactions (nitration, arylation) of 2-(2-furyl)benzothiazole have been studied. It was found that all of the reactions occur at position 5 of the furan ring. Only nitration in PPA gave the 5',6-dinitro derivative. Quantum-chemical calculation data for the electron density distribution in the neutral and protonated 2-(2-furyl)benzothiazole molecules are given.

  DOI：

  10.1007/s10593-008-0156-8

文献信息

• Synthesis and properties of 2-(2-furyl)benzothiazole
  作者：E. B. Melnikova、M. M. Elchaninov、A. A. Milov、B. S. Lukyanov

  DOI：10.1007/s10593-008-0156-8

  日期：2008.9

  The electrophilic reactions (nitration, bromination, hydroxymethylation, formylation, acylation) and radical substitution reactions (nitration, arylation) of 2-(2-furyl)benzothiazole have been studied. It was found that all of the reactions occur at position 5 of the furan ring. Only nitration in PPA gave the 5',6-dinitro derivative. Quantum-chemical calculation data for the electron density distribution in the neutral and protonated 2-(2-furyl)benzothiazole molecules are given.