3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde | 724755-47-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
• 英文别名: 3-Methoxy-4-(1-phenyltetrazol-5-yl)oxybenzaldehyde
• CAS: 724755-47-9
• 化学式: C₁₅H₁₂N₄O₃
• mdl: MFCD03942488
• 分子量: 296.285
• InChiKey: OEPJPTAWNNFNIP-UHFFFAOYSA-N

物化性质

• 沸点：
  515.4±60.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)
• 溶解度：
  7 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  79.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde 在 盐酸羟胺 、 sodium carbonate 作用下， 以 乙醇 、 水 为溶剂， 反应 24.0h， 以72%的产率得到3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)-benzaldehyde oxime
  参考文献：
  名称：

  Improved Potency of Indole-Based NorA Efflux Pump Inhibitors: From Serendipity toward Rational Design and Development

  摘要：

  The NorA efflux pump is a potential drug target for reversal of resistance to selected antibacterial agents, and recently we described indole-based inhibitor candidates. Herein we report a second class of inhibitors derived from them but with significant differences, in shape and size. In particular, compounds 13 and 14 are very potent inhibitors in that they demonstrated, the lowest IC50 values (2 mu M) ever observed among all indole-based compounds we have,evaluated.

  DOI：

  10.1021/acs.jmedchem.6b01281
• 作为产物：
  描述：

  5-氯-1-苯基-1H-四唑 、 香草醛 在 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以73%的产率得到3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
  参考文献：
  名称：

  Improved Potency of Indole-Based NorA Efflux Pump Inhibitors: From Serendipity toward Rational Design and Development

  摘要：

  The NorA efflux pump is a potential drug target for reversal of resistance to selected antibacterial agents, and recently we described indole-based inhibitor candidates. Herein we report a second class of inhibitors derived from them but with significant differences, in shape and size. In particular, compounds 13 and 14 are very potent inhibitors in that they demonstrated, the lowest IC50 values (2 mu M) ever observed among all indole-based compounds we have,evaluated.

  DOI：

  10.1021/acs.jmedchem.6b01281