2-氟-6-硝基苯乙酸 | 136916-19-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氟-6-硝基苯乙酸
• 英文名称: (2-fluoro-6-nitrophenyl)acetic acid
• 英文别名: 2-(2-Fluoro-6-nitrophenyl)acetic Acid
• CAS: 136916-19-3
• 化学式: C₈H₆FNO₄
• 分子量: 199.138
• InChiKey: SCRZNBSLSBQAIE-UHFFFAOYSA-N

物化性质

• 沸点：
  344.4±27.0 °C(Predicted)
• 密度：
  1.498±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  2-氟-6-硝基苯乙酸 在 钯 聚合甲醛 作用下， 以 乙醇 为溶剂， 生成 (2-dimethylamino-6-fluorophenyl)acetic acid
  参考文献：
  名称：

  Isoindolone derivatives, their preparation and the pharmaceutical

  摘要：

  本发明涉及通式(I)的异吲哚酮衍生物，其中基团R为氢原子或共同形成一个键，符号R'为可被卤素原子或甲基在2或3位取代的苯基基团，X为氧或硫原子或基团N--R.sub.3，R.sub.3为H，可选择性取代的烷基或二烷基氨基，R.sub.1为可选择性取代的苯基或环己二烯基，萘基或杂环，R.sub.2为H，卤素，OH，烷基，氨基烷基，烷基氨基烷基，二烷基氨基烷基，烷氧基，烷基硫基，酰氧基，羧基，可选择性取代的烷氧羰基，苄氧羰基，氨基或酰氨基，在其(3aR,7aR)形式或(3aRS,7aRS)形式或其混合物中，以及如果存在的话，它们的盐，以及它们的制备方法。根据本发明的新衍生物特别有价值作为P物质拮抗剂。 ##STR1##

  公开号：

  US05102667A1
• 作为产物：
  描述：

  diethyl (2-fluoro-6-nitrophenyl)malonate 在 盐酸 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 6.0h， 以96%的产率得到2-氟-6-硝基苯乙酸
  参考文献：
  名称：

  Design and synthesis of a novel 2-oxindole scaffold as a highly potent and brain-penetrant phosphodiesterase 10A inhibitor

  摘要：

  Highly potent and brain-penetrant phosphodiesterase 10A (PDE10A) inhibitors based on the 2-oxindole scaffold were designed and synthesized. (2-Oxo-1,3-oxazolidin-3-yl) phenyl derivative 1 showed the high P-glycoprotein (P-gp) efflux (efflux ratio (ER) = 6.2) despite the potent PDE10A inhibitory activity (IC50 = 0.94 nM). We performed an optimization study to improve both the P-gp efflux ratio and PDE10A inhibitory activity by utilizing structure-based drug design (SBDD) techniques based on the X-ray crystal structure with PDE10A. Finally, 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-1(4H)-yl]-3,3-dimethyl-1,3-dihydro-2H-indol-2-one (19e) was identified with improved P-gp efflux (ER = 1.4) and an excellent PDE10A inhibitory activity (IC50 = 0.080 nM). Compound 19e also exhibited satisfactory brain penetration, and suppressed PCP-induced hyperlocomotion with a minimum effective dose of 0.3 mg/kg by oral administration in mice. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.10.002

文献信息

• Phenylaminopropanol derivatives and methods of their use
  申请人：Kim Younghee Callain

  公开号：US20050222148A1

  公开（公告）日：2005-10-06

  The present invention is directed to phenylaminopropanol derivatives of formula I: or a pharmaceutically acceptable salt thereof, compositions containing these derivatives, and methods of their use for the prevention and treatment of conditions ameliorated by monoamine reuptake including, inter alia, vasomotor symptoms (VMS), sexual dysfunction, gastrointestinal and genitourinary disorders, chronic fatigue syndrome, fibromylagia syndrome, nervous system disorders, and combinations thereof, particularly those conditions selected from the group consisting of major depressive disorder, vasomotor symptoms, stress and urge urinary incontinence, fibromyalgia, pain, diabetic neuropathy, and combinations thereof.

  本发明涉及式I的苯胺丙醇衍生物： 或其药学上可接受的盐，含有这些衍生物的组合物，以及它们用于通过单胺再摄取改善的症状的预防和治疗方法，包括但不限于血管运动症状（VMS）、性功能障碍、胃肠道和泌尿系统疾病、慢性疲劳综合征、纤维肌痛综合征、神经系统疾病，以及其中的组合，特别是从包括重性抑郁障碍、血管运动症状、压力性和切勿性尿失禁、纤维肌痛、疼痛、糖尿病性神经病变以及其中的组合的一组中选择的那些症状。
• HETEROCYCLIC COMPOUND
  申请人：Yoshikawa Masato

  公开号：US20130150344A1

  公开（公告）日：2013-06-13

  The present invention provides a compound represented by the formula (1): wherein each symbol is as defined in the specification, or a salt thereof, a prodrug of the compound or a salt thereof, a medicament containing the compound or a salt thereof, the medicament which is a phosphodiesterase 10A inhibitor, and a medicament which is for preventing or treating schizophrenia.

  本发明提供了一种由以下式（1）表示的化合物： 其中每个符号如规范中定义，或其盐，该化合物的前药或其盐，含有该化合物或其盐的药物，该药物是磷酸二酯酶10A抑制剂，以及用于预防或治疗精神分裂症的药物。
• Substituted propylamine derivatives and methods of their use
  申请人：McComas Cameron Casey

  公开号：US20070072928A1

  公开（公告）日：2007-03-29

  The present invention is directed to substituted propylamine derivatives of formula I: or a pharmaceutically acceptable salt thereof, compositions containing these derivatives, and methods of their use for the prevention and treatment of conditions ameliorated by monoamine reuptake including, inter alia, vasomotor symptoms (VMS), sexual dysfunction, gastrointestinal and genitourinary disorders, chronic fatigue syndrome, fibromylagia syndrome, nervous system disorders, and combinations thereof, particularly those conditions selected from the group consisting of major depressive disorder, vasomotor symptoms, stress and urge urinary incontinence, fibromyalgia, pain, diabetic neuropathy, and combinations thereof.

  本发明涉及具有以下结构的取代丙基胺衍生物：或其药学上可接受的盐，含有这些衍生物的组合物，以及它们用于预防和治疗由单胺再摄取改善的病况的方法，包括但不限于血管运动症状（VMS）、性功能障碍、胃肠和泌尿系统紊乱、慢性疲劳综合征、纤维肌痛综合征、神经系统紊乱，以及由此组合而成的病况，特别是从包括重度抑郁症、血管运动症状、压力和急迫性尿失禁、纤维肌痛综合征、疼痛、糖尿病神经病变等病况中选择的那些病况。
• [EN] OX1 ANTAGONISTS<br/>[FR] ANTAGONISTES D'OX1
  申请人：HEPTARES THERAPEUTICS LTD

  公开号：WO2019086902A1

  公开（公告）日：2019-05-09

  The disclosures herein relate to novel compounds of formula (1) and salts thereof, wherein X;Y; R1; R2; R3; R4; R5; R6; R7 and R8 are defined herein, and their use in treating, preventing, ameliorating, controlling or reducing the risk of neurological or psychiatric disorders associated with orexin receptors..

  本公开涉及公式（1）及其盐的新化合物，其中X；Y；R1；R2；R3；R4；R5；R6；R7和R8在此处定义，并其在治疗、预防、改善、控制或减少与促觉素受体相关的神经系统或精神障碍的风险方面的用途。
• A safe and selective method for reduction of 2-nitrophenylacetic acid systems to N-aryl hydroxamic acids using continuous flow hydrogenation
  作者：Ogar Ichire、Petra Jans、Galina Parfenov、Amy B. Dounay

  DOI：10.1016/j.tetlet.2017.01.008

  日期：2017.2

  The cyclic hydroxamic acid functional group is critical to the biological activity of numerous natural products and drug candidates. Efficient, reliable, and green synthetic methods to produce cyclic hydroxamic acids are needed. Herein, flow hydrogenation has been explored as a novel approach toward achieving the selective partial reduction of 2-nitrophenylacetic acid to 1-hydroxyindolin-2-one. The

  环状异羟肟酸官能团对于众多天然产物和候选药物的生物活性至关重要。需要有效，可靠和绿色的合成方法来生产环状异羟肟酸。在本文中，已经探索了流动氢化作为实现2-硝基苯基乙酸选择性部分还原为1-羟基吲哚-2-酮的新方法。双齿配体1,10-菲咯啉已被确定为在Pt / C催化过程中调节产物选择性的独特抑制剂。根据新优化的反应条件下，有针对性的hydroxami Ç产生以高选择性（49：1）在酸的副产物的内酰胺。对于多种2-硝基苯基乙酸衍生物证明了反应范围。