4-(2-氟苄氧基)苯甲醛 | 70627-20-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(2-氟苄氧基)苯甲醛
• 中文别名: 4-邻氟苄氧基苯甲醛
• 英文名称: 4-((2-fluorobenzyl)oxy)benzaldehyde
• 英文别名: 4-[(2-Fluorobenzyl)oxy]benzaldehyde；4-[(2-fluorophenyl)methoxy]benzaldehyde
• CAS: 70627-20-2
• 化学式: C₁₄H₁₁FO₂
• mdl: MFCD01590568
• 分子量: 230.239
• InChiKey: HSFLULIGUCYNMW-UHFFFAOYSA-N

物化性质

• 熔点：
  54 °C
• 沸点：
  365.8±22.0 °C(Predicted)
• 密度：
  1.211±0.06 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi

反应信息

• 作为反应物：
  描述：

  4-(2-氟苄氧基)苯甲醛 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 4-(2-fluoro-benzyloxy)benzyl alcohol
  参考文献：
  名称：

  New PPARγ ligands based on 2-hydroxy-1,4-naphthoquinone: Computer-aided design, synthesis, and receptor-binding studies

  摘要：

  FlexX-based molecular docking study was employed to identify 2-hydroxy-1,4-naphthoquinone as a new 'acidic head group' for the design of a novel series of PPAR gamma ligands. To provide the proof of concept, designed molecules were synthesized and evaluated in a standard radioligand-binding assay. Out of eight molecules, four were found to bind to the murine PPAR gamma with IC(50) ranging from 0.2 to 56.2 mu M as compared to standard pioglitazone, with IC(50) of 0.7 mu M. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.072
• 作为产物：
  描述：

  对羟基苯甲醛 、 邻氟氯苄 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 4-(2-氟苄氧基)苯甲醛
  参考文献：
  名称：

  Synthesis and Analysis of Anticonvulsant Activities of New 4-[2-(4- alkoxybenzylamino)ethyl]-2H-1,2,4-triazol-3(4H)-one Derivatives

  摘要：

  本研究涉及从1,2-乙二胺出发设计合成新型取代的4-[2-(4-烷氧基苯基氨基)乙基]-2H-1,2,4-三唑-3(4H)-酮衍生物（8a-w）。最终化合物通过最大电击（MES）和转杆测试分别筛选其在体抗癫痫活性和神经毒性。在研究的化合物中，4-[2-(4-丁氧基苯基氨基)乙基]-2H-1,2,4-三唑-3(4H)-酮盐酸盐（8b）通过腹腔给药在小鼠中被发现是最有效的化合物，其中位有效剂量（ED50）为33.2 mg/kg，保护指数（PI）值为11.4。化合物8b对MES诱导的小鼠癫痫发作表现出显著的口服活性，ED50值为83.1 mg/kg，PI为18.1。结果表明，化合物8b具有比市场药物卡马西平更好的抗癫痫活性和更高的安全性。

  DOI：

  10.2174/1570180812666141111235746

文献信息

• Carbocyclic and heterocyclic substituted semicarbazones and thiosemicarbazones and the use thereof
  申请人：CoCensys, Inc.

  公开号：US20020061886A1

  公开（公告）日：2002-05-23

  This invention is related to carbocyclic and heterocyclic substituted semicarbazones and thiosemicarbazones represented by Formula I: 1 or a pharmaceutically acceptable salt or prodrug thereof, wherein: Y is oxygen or sulfur; R 1 , R 21 , R 22 and R 23 are independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, haloalkyl, aryl, aminoalkyl, hydroxyalkyl, alkoxyalkyl or carboxyalkyl; or R 22 and R 23 , together with the N, form a heterocycle; A 1 and A 2 are independently aryl, heteroaryl, saturated or partially unsaturated carbocycle or saturated or partially unsaturated heterocycle, any of which is optionally substituted; X is one or O, S, NR 24 , CR 25 R 26 , C(O), NR 24 C(O), C(O)NR 24 , SO, SO 2 or a covalent bond; where R 24 , R 25 and R 26 are independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, haloalkyl, aryl, aminoalkyl, hydroxyalkyl, alkoxyalkyl or carboxyalkyl. The invention also is directed to the use of carbocycle and heterocycle substituted semicarbazones and thiosemicarbazones for the treatment of neuronal damage following global and focal ischemia, for the treatment or prevention of neurodegenerative conditions such as amyotrophic lateral sclerosis (ALS), for the treatment and prevention of otoneurotoxicity and eye diseases involving glutamate toxicity and for the treatment, prevention or amelioration of pain, as anticonvulsants, and as antimanic depressants, as local anesthetics, as antiarrhythmics and for the treatment or prevention of diabetic neuropathy and urinary incontinence.

  这项发明涉及由式I表示的含有碳环和杂环取代的半卡巴松和硫代半卡巴松： 1 或其药学上可接受的盐或前药，其中： Y为氧或硫；R 1 ，R 21 ，R 22 和R 23 独立地为氢，烷基，环烷基，烯基，炔基，卤代烷基，芳基，氨基烷基，羟基烷基，烷氧基烷基或羧基烷基；或R 22 和R 23 ，与N一起形成一个杂环；A 1 和A 2 独立地为芳基，杂芳基，饱和或部分不饱和的碳环或饱和或部分不饱和的杂环，其中任何一个可选择地被取代；X为O、S、NR 24 、CR 25 R 26 、C(O)、NR 24 C(O)、C(O)NR 24 、SO、SO 2 或共价键；其中R 24 ，R 25 和R 26 独立地为氢，烷基，环烷基，烯基，炔基，卤代烷基，芳基，氨基烷基，羟基烷基，烷氧基烷基或羧基烷基。该发明还涉及利用含有碳环和杂环取代的半卡巴松和硫代半卡巴松治疗全脑和局部缺血后的神经损伤，治疗或预防神经退行性疾病如肌萎缩侧索硬化症（ALS），治疗和预防耳神经毒性和涉及谷氨酸毒性的眼病，以及治疗、预防或改善疼痛，作为抗癫痫药，作为抗躁狂抑郁药，作为局部麻醉药，作为抗心律失常药，以及治疗或预防糖尿病性神经病变和尿失禁。
• Synthesis of new haloderivatives of benzo[f]quinoline and 4,7-phenanthroline
  作者：N. G. Kozlov、K. N. Gusak

  DOI：10.1134/s1070428009110189

  日期：2009.11

  By condensations of 2-naphthylamine and 6-aminoquinoline with halogen-substituted benzaldehydes, 3-acetylpyridine and acetophenone derivatives new 1,3-diaryl(heteryl)benzo-[f]quinolines and 4,7-phenanthrolines were synthesized containing atoms of fluorine, bromine, and chlorine in the phenyl rings.

  通过2-萘胺和6-氨基喹啉与卤素取代的苯甲醛，3-乙酰基吡啶和苯乙酮衍生物的缩合反应，合成了新的含氟原子的1,3-二芳基（杂基）苯并[ f ]喹啉和4,7-菲咯啉，溴和氯在苯环上。
• Difluoroketenimine: Generation from Difluorocarbene and Isocyanide and Its [3 + 2] Cycloadditions with Alkenes or Alkynes
  作者：Rui Zhang、Zhikun Zhang、Kang Wang、Jianbo Wang

  DOI：10.1021/acs.joc.0c01120

  日期：2020.8.7

  Ketenimines have been explored as useful building blocks for the synthesis of heteroatom-containing cyclic compounds through the cycloaddition with polar multiple bonds. Herein, we report the cycloaddition of difluoroketenimine with nonpolar multiple bonds, namely, the cycloaddition with alkenes or alkynes. The difluoroketenimine is generated from the coupling of tert-butyl isocyanide and difluorocarbene

  酮基亚胺已被探索为通过具有极性多键的环加成反应合成含杂原子的环状化合物的有用组成部分。在本文中，我们报道了具有非极性多键的二氟乙烯亚胺的环加成，即与烯烃或炔的环加成。二氟乙烯亚胺是由叔丁基异氰化物与二氟卡宾的偶合生成的，后者是由（溴二氟甲基）三甲基硅烷原位形成的。然后，二氟乙烯亚胺与烯烃或炔烃原位反应，得到氟化的吡咯烷或吡咯。DFT研究表明，氟化环（烷基）（氨基）卡宾参与了这些反应的关键中间体。
• NOVEL COMPOUNDS
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20150057298A1

  公开（公告）日：2015-02-26

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein R 1 , X, m, R 2 , Y, R 3 , Z, n, R 4 , A and B are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了化合物的公式（I）及其药用盐，其中R1、X、m、R2、Y、R3、Z、n、R4、A和B的定义如规范中所述，以及它们的制备方法、含有它们的药物组合物以及它们在治疗中的应用。
• [EN] SUBSTITUTED ISOXAZOLE AMIDE COMPOUNDS AS INHIBITORS OF STEAROYL-COA DESATURASE 1 (SCD1)<br/>[FR] COMPOSÉS D'AMIDE D'ISOXAZOLE SUBSTITUÉS EN TANT QU'INHIBITEURS DE STÉAROYL-COA DÉSATURASE 1 (SCD1)
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014086704A1

  公开（公告）日：2014-06-12

  The invention is concerned with a compound of formula (I) and pharmaceutically acceptable salts thereof. In addition, the present invention relates to methods of manufacturing and using the compound of formula (I) as well as pharmaceutical compositions containing such compounds. The compound of formula (I) are SCD1 inhibitors and may be useful in treating cancer.

  该发明涉及一种具有化学式(I)及其药学上可接受的盐的化合物。此外，本发明涉及制造和使用化学式(I)化合物的方法，以及含有这种化合物的药物组合物。化学式(I)的化合物是SCD1抑制剂，可能在治疗癌症方面有用。