5-Chlor-2-aethoxycarbonylmethoxy-benzoesaeure-aethylester | 57202-99-0

• 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-Chlor-2-aethoxycarbonylmethoxy-benzoesaeure-aethylester
• 英文别名: (2-carbethoxy-4-chlorophenoxy)-acetic acid ethyl ester；Ethyl 5-chloro-2-(ethoxycarbonylmethoxy)benzoate；ethyl 5-chloro-2-(2-ethoxy-2-oxoethoxy)benzoate
• CAS: 57202-99-0
• 化学式: C₁₃H₁₅ClO₅
• 分子量: 286.712
• InChiKey: HVAXDJCWOIRPQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-Chlor-2-aethoxycarbonylmethoxy-benzoesaeure-aethylester 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 3.0h， 生成 2-(羧基甲氧基)-5-氯苯甲酸
  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
• 作为产物：
  描述：

  5-氯水杨酸乙酯 、 溴乙酸乙酯 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成 5-Chlor-2-aethoxycarbonylmethoxy-benzoesaeure-aethylester
  参考文献：
  名称：

  Benzofuro[3,2-b]indoles

  摘要：

  DOI：

  10.1021/jo01049a057

文献信息

• O-Alkyl-S-alkyl-O-[2-carbalkoxy-benzofuran(3)yl]-thionothiol-phosphoric
  申请人：Bayer Aktiengesellschaft

  公开号：US04036982A1

  公开（公告）日：1977-07-19

  O-Alkyl-S-alkyl-O-[2-carbalkoxy-benzofuran(3)yl]-thionothiolphosphoric acid esters of the formula ##STR1## in which R, R.sub.1 and R.sub.2 each independently is alkyl with 1 to 6 carbon atoms, R.sub.3 is halogen, or alkyl or alkoxy with 1 to 4 carbon atoms, and n is an integer from 0 to 4, Which possess insecticidal properties.

  具有杀虫性能的公式为##STR1##的O-烷基-S-烷基-O-[2-羧基苯并呋喃(3)基]-硫代磷酸酯，其中R、R.sub.1和R.sub.2各自独立地是具有1到6个碳原子的烷基，R.sub.3是卤素或具有1到4个碳原子的烷基或烷氧基，n是从0到4的整数。
• Benzofuro[3,2-b]indoles
  作者：D. C. SCHROEDER、P. O. CORCORAN、C. A. HOLDEN、M. C. MULLIGAN

  DOI：10.1021/jo01049a057

  日期：1962.2
• US4036982A
  申请人：——

  公开号：US4036982A

  公开（公告）日：1977-07-19
• 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.