methyl 3-(2,6-dichlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate | 1424394-80-8

• 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: methyl 3-(2,6-dichlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
• CAS: 1424394-80-8；154386-49-9
• 化学式: C₁₂H₁₁Cl₂NO₃
• 分子量: 288.13
• InChiKey: MYINNYVMCFTQOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.05
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  47.89
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 3-(2,6-dichlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-(2,6-dichlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
  参考文献：
  名称：

  Synthesis and evaluation of 4,5-dihydro-5-methylisoxazolin-5-carboxamide derivatives as VLA-4 antagonists

  摘要：

  A novel set of compounds containing a 4,5-dihydro-5-methylisoxazoline have been successfully designed as VLA-4 receptor antagonists. Compound (14p) had a high receptor binding affinity of 4 nM and also found to be metabolically stable in vitro. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.043
• 作为产物：
  描述：

  2,6-二氯苯甲醛肟 、 甲基丙烯酸甲酯 在 sodium hypochlorite 作用下， 以 四氢呋喃 为溶剂， 生成 methyl 3-(2,6-dichlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
  参考文献：
  名称：

  Synthesis and evaluation of 4,5-dihydro-5-methylisoxazolin-5-carboxamide derivatives as VLA-4 antagonists

  摘要：

  A novel set of compounds containing a 4,5-dihydro-5-methylisoxazoline have been successfully designed as VLA-4 receptor antagonists. Compound (14p) had a high receptor binding affinity of 4 nM and also found to be metabolically stable in vitro. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.043

文献信息

• Rama Rao K., Nageswar Y. V. D., Bhanumathi N., Srinivasan T. N., Indian J. Chem. B, 33 (1994) N 2, S 171-172
  作者：Rama Rao K., Nageswar Y. V. D., Bhanumathi N., Srinivasan T. N.

  DOI：——

  日期：——