4-Amino-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester | 855124-46-8

• 英文名称: 4-Amino-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
• 英文别名: [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-aminobenzoate
• CAS: 855124-46-8
• 化学式: C₁₇H₁₇NO₃
• 分子量: 283.327
• InChiKey: HADKRCZVMFWAHQ-UHFFFAOYSA-N

物化性质

• 沸点：
  504.8±45.0 °C(Predicted)
• 密度：
  1.190±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.93
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  69.39
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-Amino-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester 、 1-环戊烯-1,2-二羧酸酐 生成 4-(1,3-Dioxo-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
  参考文献：
  名称：

  Non-competitive inhibitors of metabotropic glutamate receptor 5 (mGluR5)

  摘要：

  Based on a pharmacophore alignment on known non-competitive mGluR5 inhibitors applying 4SCan (R) technology, a new lead series was identified and further structurally investigated. K-i's as low as around 100 nM were achieved. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.089
• 作为产物：
  描述：

  2-溴-1-(3,4-二甲基苯基)-乙酮 、 sodium p-aminobenzoate 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 4-Amino-benzoic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
  参考文献：
  名称：

  Non-competitive inhibitors of metabotropic glutamate receptor 5 (mGluR5)

  摘要：

  Based on a pharmacophore alignment on known non-competitive mGluR5 inhibitors applying 4SCan (R) technology, a new lead series was identified and further structurally investigated. K-i's as low as around 100 nM were achieved. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.089