3,4-二氟苯甲脒 | 114040-50-5

• 物质功能分类: 化学试剂 - 有机试剂 - 亚氨、脒
• 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: 3,4-二氟苯甲脒
• 英文名称: 3,4-difluorobenzenecarboximidamide
• 英文别名: 3,4-difluoro-benzamidine
• CAS: 114040-50-5
• 化学式: C₇H₆F₂N₂
• 分子量: 156.135
• InChiKey: FNIWQASUVMMYGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 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：
  49.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,4-二氟苯甲脒 在 potassium tert-butylate 、 potassium carbonate 、 caesium carbonate 作用下， 以 甲醇 、 丙酮 、 乙腈 为溶剂， 反应 4.5h， 生成 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-(piperidin-1-yl)propoxy)pyrimidine
  参考文献：
  名称：

  Synthesis and Biological Evaluation of Novel Sigma-1 Receptor Antagonists Based on Pyrimidine Scaffold As Agents for Treating Neuropathic Pain

  摘要：

  The discovery and synthesis of a new series of pyrimidines as potent sigma-1 receptor (sigma R-1) antagonists, associated with pharmacological antineuropathic pain activity, are the focus of this article. The new compounds were evaluated in vitro in sigma-1 and sigma-2 receptor binding assays. The nature of the pyrimidine scaffold was crucial for activity, and a basic amine was shown to be necessary according to the known pharmacophoric model. The most promising derivative was 5-chloro-2-(4-chlorophenyl)-4-methyl-6-(3-(piperidin-1-yl)propoxy)pyrimidine (137), which exhibited a high binding affinity to sigma R-1 receptor (K-i sigma(1) = 1.06 nM) and good sigma-1/2 selectivity (1344-fold). In in vivo tests, compound 137 exerted dose-dependent antinociceptive effects in mice formalin model and rats CCI models of neuropathic pain. In addition, no motor impairments were found in rotarod tests; acceptable pharmacokinetic properties were also noted. These data suggest compound 137 may constitute a novel class of drugs for the treatment of neuropathic pain.

  DOI：

  10.1021/jm501207r
• 作为产物：
  描述：

  3,4-二氟苯腈 在 三甲基铝 、 氯化铵 作用下， 以 甲苯 为溶剂， 反应 10.5h， 以33%的产率得到3,4-二氟苯甲脒
  参考文献：
  名称：

  WO2006/104356

  摘要：

  公开号：

文献信息

• Pyridine and pyrimidine derivatives
  申请人：——

  公开号：US20030216382A1

  公开（公告）日：2003-11-20

  The present invention provides compounds of formula (I) 1 wherein R 1 , R 2 , R 3 , R 4 and X are as defined in the specification, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prophylaxis of diseases which are associated with DPP IV, such as diabetes, particularly non-insulin dependent diabetes mellitus, and impaired glucose tolerance.

  本发明提供了化合物的公式（I）1，其中R1、R2、R3、R4和X如规范中所定义，以及其药用盐。这些化合物可用于治疗和/或预防与DPP IV相关的疾病，如糖尿病，特别是非胰岛素依赖型糖尿病和糖耐量受损。
• Certain Chemical Entities, Compositions, and Methods
  申请人：LU Pu-Ping

  公开号：US20090198057A1

  公开（公告）日：2009-08-06

  Chemical entities that modulate smooth muscle myosin and/or non-muscle myosin, pharmaceutical compositions and methods of treatment of diseases and conditions associated with smooth muscle myosin and/or non-muscle myosin are described.

  描述了调节平滑肌肌凝蛋白和/或非肌肌凝蛋白的化学实体、药物组合物以及治疗与平滑肌肌凝蛋白和/或非肌肌凝蛋白相关的疾病和病况的方法。
• Dipeptidyl Peptidase-IV Inhibiting Compounds, Method Of Preparing The Same, And Pharmaceutical Compositions Containing The Same As An Active Agent
  申请人：Lee Chang-Seok

  公开号：US20080188471A1

  公开（公告）日：2008-08-07

  The present invention relates to novel compounds exhibiting good inhibitory activity versus Dipeptidyl Peptidase-IV (DPP-IV), methods of preparing the same and pharmaceutical compositions containing the same as an active agent.

  本发明涉及一种新型化合物，表现出良好的抑制二肽基肽酶-IV（DPP-IV）活性，制备该化合物的方法以及含有该化合物作为活性剂的制药组合物。
• Pyrimidine Carboxylic Acid Derivatives and Use Thereof
  申请人：Woltering Elisabeth

  公开号：US20080194598A1

  公开（公告）日：2008-08-14

  The present application relates to pyrimidinecarboxylic acid derivatives, to processes for their preparation, to their use for the treatment and/or prophylaxis of diseases and their use for preparing medicaments for the treatment and/or prophylaxis of diseases, preferably for the treatment and/or prevention of cardiovascular disorders, in particular dyslipidaemias and arteriosclerosis.

  本申请涉及嘧啶羧酸衍生物，其制备方法，其用于治疗和/或预防疾病以及用于制备治疗和/或预防疾病的药物的用途，优选用于治疗和/或预防心血管疾病，特别是脂质代谢异常和动脉硬化。
• Dipeptidyl Peptidase-IV inhibiting compounds, method of preparing the same, and pharmaceutical compositions containing the same as an active agent
  申请人：LG Life Sciences, Ltd.

  公开号：US07879848B2

  公开（公告）日：2011-02-01

  Novel compounds exhibiting good inhibitory activity versus Dipeptidyl Peptidase-IV(DPP-IV) include those of the following formula (1) or pharmaceutically acceptable salt thereof: wherein A is a substituted or unsubstituted 1,4,5,7-tetrahydro-pyrazolo[3,4-c]pyridine, 5,6 -dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazine, 4,5-dihydro-7H-isooxazolo[3,4-c]pyridine, 3,4 -dihydroisoquinoline, 5,8-dihydropyrido[3,4-d]pyrimidine, or 6,7 -dihydro[1,3]thiazolo[4,5,c]pyridine, and B is a substituted or unsubstituted piperidin-2-one, morpholin-3-one, oxazolidin-2-one, pyrrolidin-2-one, or 1,5-dihydro-pyrrol-2-one. Methods of preparing the novel inhibitory compounds of formula (1) and pharmaceutical compositions containing the same as an active agent are disclosed.

  具有良好的抑制二肽基肽酶-IV（DPP-IV）活性的新化合物包括以下公式（1）或其药学上可接受的盐：其中A是取代或未取代的1,4,5,7-四氢-吡唑并[3,4-c]吡啶，5,6-二氢-8H-[1,2,4]三唑并[4,3-a]吡嗪，4,5-二氢-7H-异噁唑并[3,4-c]吡啶，3,4-二氢异喹啉，5,8-二氢吡啶并[3,4-d]嘧啶或6,7-二氢[1,3]噻唑并[4,5,c]吡啶，而B是取代或未取代的哌啶-2-酮，吗啉-3-酮，噁唑烷-2-酮，吡咯烷-2-酮或1,5-二氢吡咯-2-酮。公开了制备公式（1）中的新抑制化合物及含有其作为活性剂的药物组合物的方法。