2-(3-fluorobenzyloxy)benzoic acid | 360778-48-9

• 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: 2-(3-fluorobenzyloxy)benzoic acid
• 英文别名: 2-[(3-Fluorobenzyl)oxy]benzoic acid；2-[(3-fluorophenyl)methoxy]benzoic acid
• CAS: 360778-48-9
• 化学式: C₁₄H₁₁FO₃
• mdl: MFCD09734031
• 分子量: 246.238
• InChiKey: YVCZMWYFCOWBIP-UHFFFAOYSA-N

物化性质

• 沸点：
  394.7±22.0 °C(Predicted)
• 密度：
  1.289±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918990090

反应信息

• 作为反应物：
  描述：

  2-(3-fluorobenzyloxy)benzoic acid 、 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzenesulfonate 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以59.07%的产率得到2-(2-methyl-5-nitro-1H-imidazol-1-yl)-ethyl 2-((3-fluorobenzyl)oxy)benzoate
  参考文献：
  名称：

  Design, synthesis and molecular docking of salicylic acid derivatives containing metronidazole as a new class of antimicrobial agents

  摘要：

  A series of novel salicylic acid derivatives containing metronidazole as Staphylococcus aureus Tyrosyl-tRNA synthetase (TyrRS) inhibitors have been synthesized and evaluated their biology activities as potential antibacterial agents. Among these compounds, compound 5r exhibited the most potent antibacterial activity against Gram-positive (S. aureus ATCC 6538 and Bacillus subtilis ATCC 6633) and Gram-negative (Escherichia coli ATCC 35218 and Pseudomonas aeruginosa ATCC 13525) with MICs of 0.39-1.57 mu g/mL and showed the most potent S. aureus Tyrosyl-tRNA synthetase inhibitory with 2.3 mu M. Docking simulation was performed to insert compound 5r into the crystal structure of S. aureus Tyrosyl-tRNA synthetase active site to determine the probable binding model. These results suggested that compound 5r may be a promising antibacterial agent. (c) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.07.075
• 作为产物：
  描述：

  methyl 2-(3-fluorobenzyloxy)benzoate 在 水 、 sodium hydroxide 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 5.0h， 以95%的产率得到2-(3-fluorobenzyloxy)benzoic acid
  参考文献：
  名称：

  EP2168951

  摘要：

  公开号：

文献信息

• AZOLYLMETHYLIDENEHYDRAZINE DERIVATIVE AND USE THEREOF
  申请人：Ogura Hironobu

  公开号：US20100190754A1

  公开（公告）日：2010-07-29

  An azolylmethylidenehydrazine derivative represented by the formula (I) wherein Ar is an aryl group optionally having substituent(s) or a heteroaryl group optionally having substituent(s), R 1 and R 2 are the same or different and each is an alkyl group, a cycloalkyl group, an aralkyl group optionally having substituent(s), an aryl group optionally having substituent(s), a heteroarylalkyl group optionally having substituent(s), or R 1 and R 2 are bonded to each other to form a nitrogen-containing heterocyclic group optionally having substituent(s), and X is CH or a nitrogen atom, or a pharmacologically acceptable salt thereof is useful as a medicament, particularly as an antifungal agent, or an anti-inflammatory agent or an antiallergic agent.

  一种以式(I)表示的氮杂环甲基亚唑啉衍生物，其中Ar是一个芳基基团，可选择地具有取代基，或者是一个杂芳基基团，可选择地具有取代基；R1和R2相同或不同，每个都是一个烷基基团、环烷基基团、可选择地具有取代基的芳基烷基基团、可选择地具有取代基的芳基基团、可选择地具有取代基的杂芳基烷基基团，或者R1和R2彼此连接形成一个可选择地具有取代基的含氮杂环基团；X是CH或氮原子；或其药学上可接受的盐，可用作药物，特别是作为抗真菌药物、抗炎药物或抗过敏药物。
• AZOLYLMETHYLENEHYDRAZINE DERIVATIVE AND USE THEREOF
  申请人：KAKEN PHARMACEUTICAL CO., LTD.

  公开号：EP2168951A1

  公开（公告）日：2010-03-31

  An azolylmethylidenehydrazine derivative represented by the formula (I) wherein Ar is an aryl group optionally having substituent(s), a heteroaryl group optionally having substituent(s) or a heteroaryl group optionally having substituent(s), R1 and R2 are the same or different and each is an alkyl group, a cycloalkyl group, an aralkyl group optionally having substituent(s), an aryl group optionally having substituent(s), a heteroarylalkyl group optionally having substituent(s), or R1 and R2 are bonded to each other to form a nitrogen-containing heterocyclic group optionally having substituent(s), and X is CH or a nitrogen atom, or a pharmacologically acceptable salt thereof is useful as a medicament, particularly as an antifungal agent, or an anti-inflammatory agent or an antiallergic agent.

  由式 (I) 代表的偶氮亚甲基肼衍生物 其中 Ar 是可选具有取代基的芳基、可选具有取代基的杂芳基或可选具有取代基的杂芳基、 R1 和 R2 相同或不同，且各自为烷基、环烷基、任选具有取代基的芳烷基、任选具有取代基的芳基、任选具有取代基的杂芳基，或 R1 和 R2 相互键合形成任选具有取代基的含氮杂环基，且 X 为 CH 或氮原子、 或其药理上可接受的盐可用作药物，特别是抗真菌剂、抗炎剂或抗过敏剂。
• EP2168951
  申请人：——

  公开号：——

  公开（公告）日：——
• US6984645B2
  申请人：——

  公开号：US6984645B2

  公开（公告）日：2006-01-10
• US8022072B2
  申请人：——

  公开号：US8022072B2

  公开（公告）日：2011-09-20