2-fluoro-4-isopropoxybenzonitrile | 1369881-23-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-fluoro-4-isopropoxybenzonitrile
• 英文别名: 2-Fluoro-4-isopropoxy-benzonitrile；2-fluoro-4-propan-2-yloxybenzonitrile
• CAS: 1369881-23-1
• 化学式: C₁₀H₁₀FNO
• 分子量: 179.194
• InChiKey: JQOXWXYCKKZUAN-UHFFFAOYSA-N

物化性质

• 沸点：
  259.8±20.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-fluoro-4-isopropoxybenzonitrile 在 盐酸 、 potassium tert-butylate 、 水 、 三正丁基叠氮化锡 作用下， 以 四氢呋喃 为溶剂， 生成 (3S,4aS,6S,8aR)-6-[5-propan-2-yloxy-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
  参考文献：
  名称：

  GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: In vitro profile and in vivo analgesic efficacy

  摘要：

  We have explored the decahydroisoquinoline scaffold, bearing a phenyl tetrazole, as GluK1 antagonists with potential as oral analgesics. We have established the optimal linker atom between decahydroisoquinoline and phenyl rings and demonstrated an improvement of both the affinity for the GluK1 receptor and the selectivity against the related GluA2 receptor with proper phenyl substitution. In this Letter, we also disclose in vivo data that led to the discovery of LY545694 center dot HCl, a compound with oral efficacy in two persistent pain models. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.09.045
• 作为产物：
  描述：

  2-氟-4-羟基苯腈 、 异丙醇 在 diisopropyl (E)-azodicarboxylate 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到2-fluoro-4-isopropoxybenzonitrile
  参考文献：
  名称：

  Compounds as syk kinase inhibitors

  摘要：

  本发明涉及一种化合物（I）的公式，以及制备这种化合物的方法，以及它们在治疗病理状况或疾病中的应用，这些病理状况或疾病容易通过抑制Syk激酶而得到改善。

  公开号：

  EP2489663A1

文献信息

• EP2909205A1
  申请人：——

  公开号：EP2909205A1

  公开（公告）日：2015-08-26
• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014062196A1

  公开（公告）日：2014-04-24

  Hepatitis C virus inhibitors having the general formula (I) are disclosed. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.
• [EN] COMPOUNDS FOR THE TREATMENT OF PAIN, IN PARTICULAR NEUROPATHIC PAIN, AND/OR OTHER DISEASES OR DISORDERS THAT ARE ASSOCIATED WITH AT2R AND/OR AT2R MEDIATED SIGNALING<br/>[FR] COMPOSÉS POUR LE TRAITEMENT DE LA DOULEUR, EN PARTICULIER DE LA DOULEUR NEUROPATHIQUE, ET/OU D'AUTRES MALADIES OU TROUBLES ASSOCIÉS À AT2R ET/OU À LA SIGNALISATION MÉDIÉE PAR AT2R
  申请人：[en]CONFO THERAPEUTICS N.V.

  公开号：WO2023006893A1

  公开（公告）日：2023-02-02

  The present invention relates to compounds that can be used for the prevention, treatment and/or management of pain, in particular chronic pain, such as neuropathic pain, and/or other diseases or disorders that are associated with AT2R and/or AT2R-mediated signaling.
• Compounds as syk kinase inhibitors
  申请人：Almirall, S.A.

  公开号：EP2489663A1

  公开（公告）日：2012-08-22

  The present invention relates to a compound of formula (I), to the process for preparing such compounds and to their use in the treatment of a pathological condition or disease susceptible to amelioration by inhibition of Syk kinase.

  本发明涉及一种化合物（I）的公式，以及制备这种化合物的方法，以及它们在治疗病理状况或疾病中的应用，这些病理状况或疾病容易通过抑制Syk激酶而得到改善。
• GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: In vitro profile and in vivo analgesic efficacy
  作者：Jose A. Martinez-Perez、Smriti Iyengar、Harlan E. Shannon、David Bleakman、Andrew Alt、David K. Clawson、Brian M. Arnold、Michael G. Bell、Thomas J. Bleisch、Ana M. Castaño、Miriam Del Prado、Esteban Dominguez、Ana M. Escribano、Sandra A. Filla、Ken H. Ho、Kevin J. Hudziak、Carrie K. Jones、Ana Mateo、Brian M. Mathes、Edward L. Mattiuz、Ann Marie L. Ogden、Rosa Maria A. Simmons、Douglas R. Stack、Robert E. Stratford、Mark A. Winter、Zhipei Wu、Paul L. Ornstein

  DOI：10.1016/j.bmcl.2013.09.045

  日期：2013.12

  We have explored the decahydroisoquinoline scaffold, bearing a phenyl tetrazole, as GluK1 antagonists with potential as oral analgesics. We have established the optimal linker atom between decahydroisoquinoline and phenyl rings and demonstrated an improvement of both the affinity for the GluK1 receptor and the selectivity against the related GluA2 receptor with proper phenyl substitution. In this Letter, we also disclose in vivo data that led to the discovery of LY545694 center dot HCl, a compound with oral efficacy in two persistent pain models. (C) 2013 Elsevier Ltd. All rights reserved.