2-羟基-5-(三氟甲氧基)苯腈 | 875664-40-7

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-羟基-5-(三氟甲氧基)苯腈
• 中文别名: 2-羟基-5-(三氟甲氧基)苯甲腈
• 英文名称: 2-hydroxy-5-(trifluoromethoxy)benzonitrile
• CAS: 875664-40-7
• 化学式: C₈H₄F₃NO₂
• mdl: MFCD04973781
• 分子量: 203.12
• InChiKey: GOAVRYAOBXORSY-UHFFFAOYSA-N

物化性质

• 熔点：
  84-87°C
• 沸点：
  246.9±40.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  按规定使用和贮存的情况下，这些物质不会分解，并且能够避免光照引起的氧化。

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  53.2
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险等级：
  6.1
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  UN3439

反应信息

• 作为反应物：
  描述：

  2-羟基-5-(三氟甲氧基)苯腈 在 caesium carbonate 、 potassium hydroxide 作用下， 以 乙醇 、 N,N-二甲基乙酰胺 为溶剂， 生成
  参考文献：
  名称：

  The design, synthesis, and biological evaluation of PIM kinase inhibitors

  摘要：

  A series of substituted benzofuropyrimidinones with pan-PIM activities and excellent selectivity against a panel of diverse kinases is described. Initial exploration identified aryl benzofuropyrimidinones that were potent, but had cell permeability limitation. Using X-ray crystal structures of the bound PIM-1 complexes with 3, 5m, and 6d, we were able to guide the SAR and identify the alkyl benzofuropyrimidinone (6l) with good PIM potencies, permeability, and oral exposure. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.025

文献信息

• NITROGEN-CONTAINING HETEROCYCLIC COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP2921480B1

  公开（公告）日：2017-10-11
• HEXAHYDROPYRROLO[3,4-C]PYRROLE DERIVATIVES AND RELATED COMPOUNDS AS AUTOTAXIN (ATX) INHIBITORS AND AS INHIBITORS OF THE LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION FOR TREATING E.G. RENAL DISEASES
  申请人：F. Hoffmann-La Roche AG

  公开号：EP2900669B1

  公开（公告）日：2019-09-04
• US9777005B2
  申请人：——

  公开号：US9777005B2

  公开（公告）日：2017-10-03
• The design, synthesis, and biological evaluation of PIM kinase inhibitors
  作者：Amy Lew Tsuhako、David S. Brown、Elena S. Koltun、Naing Aay、Arlyn Arcalas、Vicky Chan、Hongwang Du、Stefan Engst、Maurizio Franzini、Adam Galan、Ping Huang、Stuart Johnston、Brian Kane、Moon H. Kim、A. Douglas Laird、Rui Lin、Lillian Mock、Iris Ngan、Michael Pack、Gordon Stott、Thomas J. Stout、Peiwen Yu、Cristiana Zaharia、Wentao Zhang、Peiwen Zhou、John M. Nuss、Patrick C. Kearney、Wei Xu

  DOI：10.1016/j.bmcl.2012.04.025

  日期：2012.6

  A series of substituted benzofuropyrimidinones with pan-PIM activities and excellent selectivity against a panel of diverse kinases is described. Initial exploration identified aryl benzofuropyrimidinones that were potent, but had cell permeability limitation. Using X-ray crystal structures of the bound PIM-1 complexes with 3, 5m, and 6d, we were able to guide the SAR and identify the alkyl benzofuropyrimidinone (6l) with good PIM potencies, permeability, and oral exposure. (C) 2012 Elsevier Ltd. All rights reserved.