2-carboxymethoxy-3,4-dimethoxy-benzoic acid | 960063-89-2

• 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-carboxymethoxy-3,4-dimethoxy-benzoic acid
• 英文别名: 2-Carboxymethoxy-3,4-dimethoxy-benzoesaeure；2-(Carboxymethoxy)-3,4-dimethoxybenzoic acid
• CAS: 960063-89-2
• 化学式: C₁₁H₁₂O₇
• 分子量: 256.212
• InChiKey: JYVOTCYXEHVJGA-UHFFFAOYSA-N

物化性质

• 沸点：
  431.6±40.0 °C(Predicted)
• 密度：
  1.384±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-carboxymethoxy-3,4-dimethoxy-benzoic acid 在 乙酸酐 作用下， 生成 8,9-dimethoxy-benzo[e][1,4]dioxepin-3,5-dione
  参考文献：
  名称：

  Perkin; Yates, Journal of the Chemical Society, 1902, vol. 81, p. 240 Anm.

  摘要：

  DOI：
• 作为产物：
  描述：

  C₁₅H₂₀O₇ 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 2-carboxymethoxy-3,4-dimethoxy-benzoic acid
  参考文献：
  名称：

  Synthesis, antibacterial activity, and quantitative structure–activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3()-benzofuranone derivatives

  摘要：

  A new series of (Z)-2-(1-methyl-5-nitroimidazole-2-ylmethylene)-3(2H)-benzofuranones (11a-p) and (Z)-2-(1-methyl-4-nitroimidazole-5-ylmethylene)-3(2H)-benzofuranones (12a-m) were synthesized and assayed for their antibacterial activity against Gram-positive and Gram-negative bacteria. Most of the 5-nitroimidazole analogues (11a-p) showed a remarkable inhibition of a wide spectrum of Gram-positive bacteria (Staphylococcus aureus, Streptococcus epidermidis, MRSA, and Bacillus subtilis) and Gram-negative Klebsiella pneumoniae, whereas 4-nitroimidazole analogues (12a-m) were not effective against selected bacteria. The quantitative structure-activity relationship investigations were applied to find out the correlation between the experimentally evaluated activities with various parameters of the compounds studied. The QSAR models built in this work had reasonable predictive power and could be explained by the observed trends in activities. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.09.062

文献信息

• Perkin, Journal of the Chemical Society, 1902, vol. 81, p. 1059
  作者：Perkin

  DOI：——

  日期：——
• Herzig; Pollak, Chemische Berichte, 1903, vol. 36, p. 2319
  作者：Herzig、Pollak

  DOI：——

  日期：——
• Herzig; Pollak; Vouk, Monatshefte fur Chemie, 1904, vol. 25, p. 889
  作者：Herzig、Pollak、Vouk

  DOI：——

  日期：——
• SUBSTITUTED ACETOPHENONES USEFUL AS PDE4 INHIBITORS
  申请人：LEO PHARMA A/S

  公开号：EP2125736B1

  公开（公告）日：2011-03-30
• Synthesis, antibacterial activity, and quantitative structure–activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3()-benzofuranone derivatives
  作者：Narges Hadj-esfandiari、Latifeh Navidpour、Hooman Shadnia、Mohsen Amini、Nasrin Samadi、Mohammad Ali Faramarzi、Abbas Shafiee

  DOI：10.1016/j.bmcl.2007.09.062

  日期：2007.11

  A new series of (Z)-2-(1-methyl-5-nitroimidazole-2-ylmethylene)-3(2H)-benzofuranones (11a-p) and (Z)-2-(1-methyl-4-nitroimidazole-5-ylmethylene)-3(2H)-benzofuranones (12a-m) were synthesized and assayed for their antibacterial activity against Gram-positive and Gram-negative bacteria. Most of the 5-nitroimidazole analogues (11a-p) showed a remarkable inhibition of a wide spectrum of Gram-positive bacteria (Staphylococcus aureus, Streptococcus epidermidis, MRSA, and Bacillus subtilis) and Gram-negative Klebsiella pneumoniae, whereas 4-nitroimidazole analogues (12a-m) were not effective against selected bacteria. The quantitative structure-activity relationship investigations were applied to find out the correlation between the experimentally evaluated activities with various parameters of the compounds studied. The QSAR models built in this work had reasonable predictive power and could be explained by the observed trends in activities. (C) 2007 Elsevier Ltd. All rights reserved.