3-(2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl)-bromobenzene | 2402-71-3

• 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-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl)-bromobenzene
• 英文别名: m-Brom-α,α-bis-(trifluormethyl)-benzylalkohol；Benzenemethanol, 3-bromo-alpha,alpha-bis(trifluoromethyl)-；2-(3-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• CAS: 2402-71-3
• 化学式: C₉H₅BrF₆O
• 分子量: 323.033
• InChiKey: PWRYZNWUWFDZJJ-UHFFFAOYSA-N

物化性质

• 沸点：
  261.3±40.0 °C(Predicted)
• 密度：
  1.735±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  三乙氧基硅烷 、 3-(2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl)-bromobenzene 在 bis(acetonitrile)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate 、 四丁基碘化铵 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以58%的产率得到3-(2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl)-triethoxysilylbenzene
  参考文献：
  名称：

  Silicon Compound Containing Hexafluoroisopropanol Group, and Method for Producing Same

  摘要：

  提供了一种生产含有六氟丙醇基团（—C(CF3)2OH；简称HFIP基团）的芳香烷氧基硅烷的生产方法，该方法从廉价的起始原料中高反应转化率和选择性地生产。如下图所示，该生产方法包括：第一步是在Lewis酸催化剂存在下，将芳香卤代硅烷与六氟丙酮反应，从而获得含有HFIP基团的芳香卤代硅烷；第二步是通过将含有HFIP基团的芳香卤代硅烷与醇反应来形成含有HFIP基团的芳香烷氧基硅烷。

  公开号：

  US20210061827A1
• 作为产物：
  描述：

  1,1,1,3,3,3-六氟代-2-苯基-2-丙醇 在 溴 、 铁粉 作用下， 生成 3-(2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl)-bromobenzene
  参考文献：
  名称：

  The Electronic Properties of Fluoroalkyl Groups. Fluorine p-π Interaction¹

  摘要：

  DOI：

  10.1021/ja01089a020

文献信息

• [EN] 2,3,4,5-TETRAHYDROPYRIDIN-6-AMINE DERIVATIVES<br/>[FR] DÉRIVÉS DE 2,3,4,5-TÉTRAHYDROPYRIDINE-6-AMINE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2017050978A1

  公开（公告）日：2017-03-30

  The present invention relates to 2,3,4,5-tetrahydropyridin-6-amine compound inhibitors of beta-secretase having the structure shown in Formula (I) wherein the radicals are as defined in the specification. The invention is also directed to pharmaceutical compositions comprising such compounds, to processes for preparing such compounds and compositions, and to the use of such compounds and compositions for the prevention and treatment of disorders in which beta-secretase is involved, such as Alzheimer's disease (AD), mild cognitive impairment, senility, dementia, dementia with Lewy bodies, Down's syndrome, dementia associated with stroke, dementia associated with Parkinson's disease, or dementia associated with beta-amyloid.

  本发明涉及具有如公式(I)所示结构的β-分泌酶抑制剂2,3,4,5-四氢吡啶-6-胺化合物，其中基团如规范中所定义。该发明还涉及包括这些化合物的药物组合物，用于制备这些化合物和组合物的方法，以及利用这些化合物和组合物预防和治疗涉及β-分泌酶的疾病，如阿尔茨海默病（AD）、轻度认知障碍、老年痴呆、带有Lewy小体的痴呆、唐氏综合征、与中风相关的痴呆、与帕金森病相关的痴呆或与β-淀粉样蛋白相关的痴呆。
• The Torsional Barriers of 2-Hydroxy- and 2-Fluorobiphenyl: Small but Measurable
  作者：Andrea Mazzanti、Lodovico Lunazzi、Renzo Ruzziconi、Sara Spizzichino、Manfred Schlosser

  DOI：10.1002/chem.200903372

  日期：——

  By making use of a novel diastereotopicity probe, namely C(CF3)2OH, it has been possible to measure by very low temperature 19F NMR spectroscopy the elusive aryl–aryl rotation barriers of biphenyls bearing an OH or F group in one ortho position. The experimental values (5.4 and 4.4 kcal mol−1, respectively) are matched by those from ab initio calculations (5.3 and 4.3 kcal mol−1, respectively).

  通过使用一种新型的非对映异构性探针，即C（CF 3）2 OH，可以通过非常低的19 F NMR光谱测量一个邻位上带有OH或F基团的联苯的难以确定的芳基-芳基旋转势垒位置。实验值（分别为5.4和4.4 kcal mol -1）与从头计算（分别为5.3和4.3 kcal mol -1）相匹配。
• [EN] BICYCLIC THIAZOLES AS ALLOSTERIC MODULATORS OF MGLUR5 RECEPTORS<br/>[FR] THIAZOLES BICYCLIQUES EN TANT QUE MODULATEURS ALLOSTÉRIQUES DES RÉCEPTEURS MGLUR5
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2011073339A1

  公开（公告）日：2011-06-23

  The present invention relates to novel bicyclic thiazoles of formula (I) which are positive allosteric modulators of the metabotropic glutamate receptor subtype 5 ("mGluR5") and which are useful for the treatment or prevention of disorders associated with glutamate dysfunction and diseases in which the mGluR5 subtype of receptors is involved. The invention is also directed to pharmaceutical compositions comprising such compounds, to processes for preparing such compounds and compositions, and to the use of such compounds and compositions for the prevention and treatment of disorders in which mGluR5 is involved.

  本发明涉及具有式(I)的新型双环噻唑，它们是代谢型谷氨酸受体亚型5（"mGluR5"）的阳性变构调节剂，可用于治疗或预防与谷氨酸功能障碍有关的疾病以及涉及mGluR5亚型受体的疾病。该发明还涉及包含这些化合物的药物组合物，用于制备这些化合物和组合物的方法，以及用于预防和治疗涉及mGluR5的疾病的这些化合物和组合物的用途。
• [EN] 6,7-DIHYDROPYRAZOLO[1,5-a]PYRAZIN-4(5H)-ONE COMPOUNDS AND THEIR USE AS NEGATIVE ALLOSTERIC MODULATORS OF MGLUR2 RECEPTORS<br/>[FR] COMPOSÉS 6,7-DIHYDROPYRAZOLO[1,5-A]PYRAZIN-4(5H)-ONE ET LEUR UTILISATION COMME MODULATEURS ALLOSTÉRIQUES NÉGATIFS DES RÉCEPTEURS MGLUR2
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2014195311A1

  公开（公告）日：2014-12-11

  The present invention relates to novel 6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one derivatives of Formula (I) as negative allosteric modulators (NAMs) of the metabotropic glutamate receptor subtype 2 ("mGluR2"). The invention is also directed to pharmaceutical compositions comprising such compounds, to processes for preparing such compounds and compositions, and to the use of such compounds and compositions for the prevention or treatment of disorders in which the mGluR2 subtype of metabotropic receptors is involved, especially CNS disorders.

  本发明涉及一种新型的Formula (I)的6,7-二氢吡唑并[1,5-a]吡嗪-4(5H)-酮衍生物，作为代谢型谷氨酸受体亚型2 ("mGluR2")的负变构调节剂（NAMs）。该发明还涉及包含这些化合物的药物组合物，用于制备这些化合物和组合物的方法，以及用于预防或治疗涉及代谢型受体亚型2的疾病的化合物和组合物的用途，特别是中枢神经系统疾病。
• Modulators of ATP-binding cassette transporters
  申请人：Hadida-Ruah Sara

  公开号：US20080019915A1

  公开（公告）日：2008-01-24

  Compounds of the present invention, and pharmaceutically acceptable compositions thereof, are useful as modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator (“CFTR”). The present invention also relates to methods of treating ABC transporter mediated diseases using compounds of the present invention.

  本发明的化合物及其药学上可接受的组合物，可作为ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节蛋白（“CFTR”）。本发明还涉及使用本发明的化合物治疗ABC转运蛋白介导的疾病的方法。