[3-(1H-咪唑-2-基)苯基]硼酸 | 909120-16-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: [3-(1H-咪唑-2-基)苯基]硼酸
• 英文名称: 3-(imidazol-2-yl)phenylboronic acid
• 英文别名: [3-(1H-Imidazol-2-YL)phenyl]boronic acid
• CAS: 909120-16-7
• 化学式: C₉H₉BN₂O₂
• mdl: MFCD09908842
• 分子量: 187.994
• InChiKey: DWLQCSBVHXNSBW-UHFFFAOYSA-N

物化性质

• 沸点：
  518.9±52.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.54
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.1
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [3-(1H-咪唑-2-基)苯基]硼酸 、 [1-(1-cyclopentylpiperidin-4-yl)-2-[2-(3,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 甲醇 、 甲苯 为溶剂， 生成 2-(6-(3-(1H-imidazol-2-yl)phenyl)-1-(1-cyclopentylpiperidin-4-yl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-(3,5-dichlorophenyl)acetamide
  参考文献：
  名称：

  Tetrahydroisoquinolines as MCH-R1 antagonists

  摘要：

  A series of potent and selective inhibitors of h-MCH-R1 has been developed based on the piperidine glycineamide compounds I and II. These structurally more rigid tetrahydroisoquinolines (III and IV) showed better pharmacokinetics. The highly potent compounds 12d and 12g displayed excellent rat pk. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.055

文献信息

• Discovery of pyrazolo[1,5-a]pyrimidine-based Pim inhibitors: A template-based approach
  作者：Michael P. Dwyer、Kartik Keertikar、Kamil Paruch、Carmen Alvarez、Marc Labroli、Cory Poker、Thierry O. Fischmann、Rosemary Mayer-Ezell、Richard Bond、Yan Wang、Rita Azevedo、Timothy J. Guzi

  DOI：10.1016/j.bmcl.2013.08.110

  日期：2013.11

  The synthesis and hit-to-lead SAR development from a pyrazolo[1,5-a]pyrimidine-derived hit 5 to the identification of a series of potent, pan-Pim inhibitors such as 11j are described.
• Tetrahydroisoquinolines as MCH-R1 antagonists
  作者：T.K. Sasikumar、L. Qiang、W.-L. Wu、D.A. Burnett、W.J. Greenlee、K. O’Neill、B.E. Hawes、M. van Heek、M. Graziano

  DOI：10.1016/j.bmcl.2006.06.055

  日期：2006.9

  A series of potent and selective inhibitors of h-MCH-R1 has been developed based on the piperidine glycineamide compounds I and II. These structurally more rigid tetrahydroisoquinolines (III and IV) showed better pharmacokinetics. The highly potent compounds 12d and 12g displayed excellent rat pk. (c) 2006 Elsevier Ltd. All rights reserved.