2-(2,6-difluorophenyl) acetohydrazide | 116622-93-6

• 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: 2-(2,6-difluorophenyl) acetohydrazide
• 英文别名: (2,6-difluorophenyl)acetic acid hydrazide；(2,6-difluorophenyl)acetylhydrazine；2-(2,6-Difluorophenyl)acetohydrazide
• CAS: 116622-93-6
• 化学式: C₈H₈F₂N₂O
• 分子量: 186.161
• InChiKey: XXIXOULFNXEWSF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(2,6-difluorophenyl) acetohydrazide 在 三氯氧磷 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 4.0h， 生成 ethyl 5-(2,6-difluorobenzyl)-4H-1,2,4-triazole-3-carboxylate
  参考文献：
  名称：

  [EN] PYRIMIDINONE COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS DE PYRIMIDINONE ET LEURS UTILISATIONS

  摘要：

  本发明涉及嘧啶酮化合物及其用途。具体而言，本发明涉及公式（I）的嘧啶酮化合物，以及制备方法、制药组合物和用途，其中变量如描述中所定义。

  公开号：

  WO2022037585A1
• 作为产物：
  描述：

  2,6-二氟苯乙酸 在 氯化亚砜 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 6.0h， 生成 2-(2,6-difluorophenyl) acetohydrazide
  参考文献：
  名称：

  [EN] PYRIMIDINONE COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS DE PYRIMIDINONE ET LEURS UTILISATIONS

  摘要：

  本发明涉及嘧啶酮化合物及其用途。具体而言，本发明涉及公式（I）的嘧啶酮化合物，以及制备方法、制药组合物和用途，其中变量如描述中所定义。

  公开号：

  WO2022037585A1

文献信息

• Aralkyl-4H-1,2,4-triazole derivatives
  申请人：Ciba-Geigy Corporation

  公开号：US05045556A1

  公开（公告）日：1991-09-03

  The invention relates to aralkyl-4H-1,2,4-triazole derivatives, especially 5-phenyl-lower alkyl-4H-1,2,4-triazole-3-carboxamides of the formula ##STR1## in which Ph represents phenyl substituted by lower alkyl, halogen and/or by trifluoromethyl, alky represents lower alkylidene, R.sub.1 is hydrogen or lower alkyl, and R.sub.2 represents carbamoyl that is unsubstituted or is substituted by lower alkyl or by lower alkanoyl, and their salts and, as the case may be, their tautomers and the salts thereof. These compounds can be used as anti-convulsive pharmaceutical active ingredients.

  本发明涉及芳基烷基-4H-1,2,4-三唑衍生物，特别是式（I）中的5-苯基-低烷基-4H-1,2,4-三唑-3-羧酰胺衍生物：其中Ph表示被低烷基、卤素和/或三氟甲基取代的苯基，alky表示低烷基亚甲基，R1是氢或低烷基，R2表示未取代或被低烷基或低脂肪酰基取代的氨基甲酰基，以及它们的盐和互变异构体及其盐。这些化合物可用作抗惊厥药物活性成分。
• AMINO-QUINOXALINE AND AMINO-QUINOLINE COMPOUNDS FOR USE AS ADENOSINE A2a RECEPTOR ANTAGONISTS
  申请人：Harris Joel M.

  公开号：US20110105513A1

  公开（公告）日：2011-05-05

  Compounds of the Formula (I), where W represents CH or N; and Q represents —CN, —C(═NOH)NH 2 , —CONHR 1 or various herein described heterocyclic radicals; as well as pharmaceutically acceptable salts, solvates, esters and prodrugs thereof. Care adenosine A 2a receptor antagonists and, therefore, are useful in the treatment of central nervous system diseases, in particular Parkinson's disease.

  化合物的公式（I），其中W代表CH或N; Q代表—CN、—C(═NOH)NH2、—CONHR1或各种在此描述的杂环基团; 以及其药学上可接受的盐、溶剂化物、酯和前药。这些化合物是腺苷A2A受体拮抗剂，因此在中枢神经系统疾病，特别是帕金森病的治疗中是有用的。
• Focused small molecule library of 5,6,7,8-tetrahydro[1,2,4]triazolo-[4,3-a]pyrazines: a brick for the house of medicinal chemistry
  作者：Oleksandr V. Borysov、Volodymyr V. Voloshchuk、Maksym A. Nechayev、Viacheslav A. Lysenko、Mykola M. Nikolaychuk、Anton O. Portiankin、Oleksandra V. Oliinyk、Dmitry A. Lega、Dmitriy M. Volochnyuk、Sergey V. Ryabukhin

  DOI：10.1007/s10593-023-03213-y

  日期：2023.7

  The article highlights the challenges and opportunities in the development of the piperazine-fused triazoles. Approaches toward medicinal chemistry relevant building blocks based on [1,2,4]triazolo[4,3-a]pyrazine platform were elaborated. The methods provide quick and multigram access to the target derivatives starting from commercially available nonexpensive reagents. The approaches were used to create

  本文重点介绍了哌嗪稠合三唑类药物发展中的挑战和机遇。阐述了基于[1,2,4]三唑并[4,3- a ]吡嗪平台的药物化学相关构建模块的方法。该方法可以从市售的廉价试剂开始快速、多克地获得目标衍生物。这些方法用于创建一个小型的三唑并吡嗪文库，其中 3 位具有多种取代基。显示了文库成员进一步合成应用用于药物合成的潜力。
• AZOXY COMPOUND
  申请人：KOWA CO. LTD.

  公开号：EP0396769A1

  公开（公告）日：1990-11-14

  A novel 2-imino derivative of an antifungal substance KA-7367A represented by formula (I) is disclosed. This derivative has a strong antifungal activity and an excellent stability, and is useful, for example, as an antifungal agent for warm-blooded animals including human beings and for use in agricultural and horticultural fields.

  本发明公开了一种由式（I）表示的抗真菌物质 KA-7367A 的新型 2-亚氨基衍生物。这种衍生物具有很强的抗真菌活性和出色的稳定性，可用作温血动物（包括人类）的抗真菌剂，也可用于农业和园艺领域。
• Optimization of Azoles as Anti-Human Immunodeficiency Virus Agents Guided by Free-Energy Calculations
  作者：Jacob G. Zeevaart、Ligong Wang、Vinay V. Thakur、Cheryl S. Leung、Julian Tirado-Rives、Christopher M. Bailey、Robert A. Domaoal、Karen S. Anderson、William L. Jorgensen

  DOI：10.1021/ja8019214

  日期：2008.7.1

  Efficient optimization of an inactive 2-anilinyl-5-benzyloxadiazole core has been guided by free energy perturbation (FEP) calculations to provide potent non-nucleoside inhibitors of human immunodeficiency virus (HIV) reverse transcriptase (NNRTIs). An FEP "chlorine scan" was performed to identify the most promising sites for substitution of aryl hydrogens. This yielded NNRTIs 8 and 10 with activities (EC(50)) of 820 and 310 nM for protection of human T-cells from infection by wild-type HIV-1. FEP calculations for additional substituent modifications and change of the core heterocycle readily led to oxazoles 28 and 29, which were confirmed as highly potent anti-HIV agents with activities in the 10-20 nM range. The designed compounds were also monitored for possession of desirable pharmacological properties by use of additional computational tools. Overall, the trends predicted by the FEP calculations were well borne out by the assay results. FEP-guided lead optimization is confirmed as a valuable tool for molecular design including drug discovery; chlorine scans are particularly attractive since they are both straightforward to perform and highly informative.