2-Acetoxy-5-methyl-benzoesaeure-methylester | 13339-04-3

• 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-Acetoxy-5-methyl-benzoesaeure-methylester
• 英文别名: methyl 2-acetoxy-5-methylbenzoate；2Acetoxy-5-methylbenzoic acid, methyl ester；methyl 2-acetyloxy-5-methylbenzoate
• CAS: 13339-04-3
• 化学式: C₁₁H₁₂O₄
• mdl: MFCD11045480
• 分子量: 208.214
• InChiKey: ZTOVVFWKKKZRNO-UHFFFAOYSA-N

物化性质

• 沸点：
  124 °C(Press: 2 Torr)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-Acetoxy-5-methyl-benzoesaeure-methylester 在 sodium 、 paraffin oil 作用下， 生成 6-methyl-chroman-2,4-dione
  参考文献：
  名称：

  Synthese von Derivaten des 6-Methyl-4-oxycumarins

  摘要：

  DOI：

  10.1002/ardp.19562890309
• 作为产物：
  描述：

  5-甲基水杨酸甲酯 、 乙酸酐 在 4-二甲氨基吡啶 、 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 72.0h， 生成 2-Acetoxy-5-methyl-benzoesaeure-methylester
  参考文献：
  名称：

  Design, Synthesis, and Pharmacological Evaluation of Glutamate Carboxypeptidase II (GCPII) Inhibitors Based on Thioalkylbenzoic Acid Scaffolds

  摘要：

  A series of thiol-based glutamate carboxypeptidase II (GCPII) inhibitors have been synthesized with either a 3-(mercaptomethyl)benzoic acid or 2-(2-mercaptoethyl)benzoic acid scaffold. Potent inhibitors were identified from each of the two scaffolds with IC50 values in the single-digit nanomolar range, including 2-(3-carboxybenzyloxy)-5-(mercaptomethyl)benzoic acid 27c and 3-(2-mercaptoethyl)-biphenyl-2,3'-dicarboxylic acid 35c. Compound 35c was found to be metabolically stable and selective over a number of targets related to glutamate-mediated neurotransmission. Furthermore, compound 35c was found to be orally available in rats and exhibited efficacy in an animal model of neuropathic pain following oral administration.

  DOI：

  10.1021/jm300488m

文献信息

• Pyrimidin derivatives
  申请人：AstraZeneca UK Limited

  公开号：US06200981B1

  公开（公告）日：2001-03-13

  The invention relates to new pharmaceutically active compounds which are are P2-purinoceptor 7-transmembrane (TM) G-protein coupled receptor antagonists, compositions containing them and processes for their preparation.

  本发明涉及一种新的药物活性化合物，其为P2-嘌呤受体7-跨膜（TM）G蛋白偶联受体拮抗剂，包含它们的组合物和它们的制备方法。
• Hoyer,H. et al., Zeitschrift fur Naturforschung. Teil B. Anorganische Chemie, organische Chemie, Biochemie, Biophysik, Biologie, 1965, vol. 20, p. 617 - 624
  作者：Hoyer,H. et al.

  DOI：——

  日期：——