3-(2-Chlorophenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylic acid | 878427-08-8

• 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: 3-(2-Chlorophenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylic acid
• 英文别名: 3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
• CAS: 878427-08-8
• 化学式: C₁₁H₁₀ClNO₃
• mdl: MFCD07186536
• 分子量: 239.658
• InChiKey: ZRRIBPPHPPYNFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  58.9
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-(2-Chlorophenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylic acid 在 N-甲基吗啉 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-2-{[3-(2-chloro-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carbonyl]-ammo}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic 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：

  Methyl 3-(2-chlorophenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylate 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-(2-Chlorophenyl)-5-methyl-4,5-dihydroisoxazole-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

文献信息

• Synthesis and evaluation of 4,5-dihydro-5-methylisoxazolin-5-carboxamide derivatives as VLA-4 antagonists
  作者：Ajay Soni、Abdul Rehman、Keshav Naik、Sunanda Dastidar、M.S. Alam、Abhijit Ray、Tridib Chaira、Vanya Shah、Venkata P. Palle、Ian A. Cliffe、Viswajanani J. Sattigeri

  DOI：10.1016/j.bmcl.2012.12.043

  日期：2013.3

  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.