3,4-二氟苯-1-碳酰肼 | 229957-07-7

• 物质功能分类: 有机原料 - 肼或胲的有机衍生物
• 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: 3,4-二氟苯-1-碳酰肼
• 中文别名: 3,4-二氟苯并肼
• 英文名称: 3,4-difluorobenzohydrazide
• CAS: 229957-07-7
• 化学式: C₇H₆F₂N₂O
• mdl: MFCD00672992
• 分子量: 172.134
• InChiKey: ILZMPXWYANDHDC-UHFFFAOYSA-N

物化性质

• 熔点：
  143-145°C
• 密度：
  1.372±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R20/21/22
• 海关编码：
  2928000090
• 安全说明：
  S22,S36/37/39

反应信息

• 作为反应物：
  描述：

  3,4-二氟苯-1-碳酰肼 在 potassium permanganate 、 溶剂黄146 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 0.17h， 生成 2-(3,4-Difluorophenyl)-5-methylsulfonyl-1,3,4-oxadiazole
  参考文献：
  名称：

  Inhibition of Tobacco Bacterial Wilt with Sulfone Derivatives Containing an 1,3,4-Oxadiazole Moiety

  摘要：

  A series of new sulfone compounds containing the 1,3,4-oxadiazole moiety were designed and synthesized. Their structures were identified by H-1 and C-13 nuclear magnetic resonance and elemental analyses. Antibacterial bioassays indicated that most compounds exhibited promising in vitro antibacterial bioactivities against tobacco bacterial wilt at 200 mu g/mL. The relationship between structure and antibacterial activity was also discussed. Among the title compounds, 5'c:, 5'h, 5'i, and 5, could inhibit mycelia growth of Ralstonia solanacearum in vitro by approximately 50% (EC50) at 39.8, 60.3, 47.9, and 32.1 mu g/mL, respectively. Among them, compound 5) was identified as the most promising candidate due to its stronger effect than that of Kocide 3000 [Cu(OH)(2)] within the same concentration range. Field trials demonstrated that the control effect of compound 55 against tobacco bacterial wilt was better than that of the commercial bactericide Saisentong. For the first time, the present work demonstrated that sulfone derivatives containing 1,3,4-oxadiazole can be used to develop potential bactericides for plants.

  DOI：

  10.1021/jf203772d
• 作为产物：
  描述：

  3,4-二氟苯甲酸 在 硫酸 、 一水合肼 作用下， 以 甲醇 为溶剂， 生成 3,4-二氟苯-1-碳酰肼
  参考文献：
  名称：

  Inhibition of Tobacco Bacterial Wilt with Sulfone Derivatives Containing an 1,3,4-Oxadiazole Moiety

  摘要：

  A series of new sulfone compounds containing the 1,3,4-oxadiazole moiety were designed and synthesized. Their structures were identified by H-1 and C-13 nuclear magnetic resonance and elemental analyses. Antibacterial bioassays indicated that most compounds exhibited promising in vitro antibacterial bioactivities against tobacco bacterial wilt at 200 mu g/mL. The relationship between structure and antibacterial activity was also discussed. Among the title compounds, 5'c:, 5'h, 5'i, and 5, could inhibit mycelia growth of Ralstonia solanacearum in vitro by approximately 50% (EC50) at 39.8, 60.3, 47.9, and 32.1 mu g/mL, respectively. Among them, compound 5) was identified as the most promising candidate due to its stronger effect than that of Kocide 3000 [Cu(OH)(2)] within the same concentration range. Field trials demonstrated that the control effect of compound 55 against tobacco bacterial wilt was better than that of the commercial bactericide Saisentong. For the first time, the present work demonstrated that sulfone derivatives containing 1,3,4-oxadiazole can be used to develop potential bactericides for plants.

  DOI：

  10.1021/jf203772d

文献信息

• AMINO ALCOHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION AND APPLICATION THEREOF
  申请人：Beijing Foreland Pharma Co., Ltd.

  公开号：US20210347745A1

  公开（公告）日：2021-11-11

  The present invention belongs to the field of medicine, and specifically discloses an amino alcohol derivative represented by Formula I, a pharmaceutically acceptable salt, solvate, polymorph or prodrug thereof. In addition, the present invention also discloses a pharmaceutical composition comprising the above substances, and a use of the substance in the preparation of a medicament for the prevention and treatment of an immune inflammatory disease, or a disease or condition associated with immunological competence such as multiple sclerosis, ALS, CIDP, systemic lupus erythematosus, rheumatoid arthritis, ulcerative colitis, psoriasis, polymyositis, etc.

  本发明属于医学领域，具体公开了由式I表示的氨基醇衍生物，其药学上可接受的盐、溶剂合物、多型或前药。此外，本发明还公开了包括上述物质的药物组合物，以及该物质在制备用于预防和治疗免疫性炎症性疾病或与免疫功能相关的疾病或病症，如多发性硬化症、肌萎缩侧索硬化症、慢性炎性脱髓鞘性多发性神经病、系统性红斑狼疮、类风湿关节炎、溃疡性结肠炎、牛皮癣、多发性肌炎等药物的制备中的用途。
• [EN] COMPOUNDS AS DGAT-1 INHIBITORS<br/>[FR] COMPOSÉS EN TANT QU'INHIBITEURS DE DGAT-1
  申请人：MERCK SHARP & DOHME

  公开号：WO2013096093A1

  公开（公告）日：2013-06-27

  Described herein are compounds of formula I. The compounds of formula I act as DGAT1 inhibitors and can be useful in preventing, treating or acting as a remedial agent for hyperlipidemia, diabetes mellitus and obesity.

  本发明描述了公式I的化合物。公式I的化合物作为DGAT1抑制剂，可用于预防、治疗或作为治疗高脂血症、糖尿病和肥胖的药物。
• Xanthenone-based hydrazones as potent α-glucosidase inhibitors: Synthesis, solid state self-assembly and in silico studies
  作者：Qamar-un-Nisa Tariq、Sana Malik、Ajmal Khan、Muhammad Moazzam Naseer、Shafi Ullah Khan、Abida Ashraf、Muhammad Ashraf、Muhammad Rafiq、Khalid Mahmood、Muhammad Nawaz Tahir、Zahid Shafiq

  DOI：10.1016/j.bioorg.2018.11.053

  日期：2019.3

  The pharmacological properties of molecules are also calculated by MedChem Designer which determines the ADME (absorption, distribution, metabolism, excretion) properties of molecules. The solid state self-assembly of compound 5g is discussed to show the conformation and role of iminoamide moiety in the molecular packing.

  基于黄酮的衍生物（5a-n）已被合成为潜在的α-葡萄糖苷酶抑制剂。所有合成的化合物（5a-n）都具有FTIR，1H NMR，13C NMR和HRMS的特征，在5g的情况下，也可以通过X射线晶体学技术表征。与标准阿卡波糖（IC50 = 375.38±0.12 µM）相比，这些化合物具有不同程度的α-葡萄糖苷酶抑制活性。在该系列中，具有三氟甲基苯基的化合物5l（IC50 = 62.25±0.11 µM）被发现是活性最高的化合物。进行分子建模以建立更具活性的化合物5l的结合模式，这揭示了取代模式的重要性。分子的药理特性也由MedChem Designer计算得出，它决定了ADME（吸收，分布，代谢，排泄）的性质。讨论了化合物5g的固态自组装，以显示亚氨基酰胺部分在分子包装中的构象和作用。
• Polycyclic N-Benzamido Imides with Potent Activity against Vaccinia Virus
  作者：Eva Torres、María D. Duque、Pelayo Camps、Lieve Naesens、Teresa Calvet、Mercè Font-Bardia、Santiago Vázquez

  DOI：10.1002/cmdc.201000306

  日期：2010.12.3

  The synthesis and antiviral activity of a series of novel polycyclic analogues of the orthopoxvirus egress inhibitor tecovirimat (ST-246) is presented. Several of these compounds display sub-micromolar activity against vaccinia virus, and were more potent than cidofovir (CDV). The more active compounds were about 10-fold more active than CDV, with minimum cytotoxic concentrations above 100 μM. Chemical

  介绍了正痘病毒出口抑制剂 tecovirimat (ST-246) 的一系列新型多环类似物的合成和抗病毒活性。其中一些化合物对牛痘病毒表现出亚微摩尔活性，并且比西多福韦 (CDV) 更有效。活性更高的化合物的活性比 CDV 高约 10 倍，最小细胞毒性浓度高于 100 μM。对化合物中存在的两个碳-碳双键进行化学操作，以进一步探索这些新型多环酰亚胺的构效关系。两个碳-碳双键的氢化降低了抗病毒活性，而双键的环丙烷化或环氧化完全消除了抗病毒活性。
• Synthesis and Cytotoxic Evaluation of Novel N-Methyl-4-phenoxypicolinamide Derivatives
  作者：Wei Li、Xin Zhai、Lu Ding、Limin Sun、Xiaomei Chen、Ping Gong、Tiemin Sun

  DOI：10.3390/molecules16065130

  日期：——

  A series of N-methyl-4-phenoxypicolinamide derivatives were synthesized and evaluated in vitro for their cytotoxic activity against A549, H460 and HT29 cell lines. Pharmacological data indicated that some of the target compounds possessed marked antiproliferative activity, superior to that of the reference drug sorafenib. As the most promising compound, 8e exhibited potent cytotoxicity with the IC50 value of 3.6, 1.7 and 3.0 μM against A549, H460 and HT-29 cell lines, respectively.

  一系列N-甲基-4-苯氧吡啶酰胺衍生物被合成并在体外对其对A549、H460和HT29细胞系的细胞毒活性进行了评估。药理学数据显示，一些目标化合物具有显著的抗增殖活性，优于参考药物索拉非尼。作为最有希望的化合物，8e表现出强大的细胞毒性，对A549、H460和HT29细胞系的IC50值分别为3.6、1.7和3.0 μM。