3,4-diaminobenzoyl chloride | 851019-20-0

• 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: 3,4-diaminobenzoyl chloride
• CAS: 851019-20-0
• 化学式: C₇H₇ClN₂O
• 分子量: 170.598
• InChiKey: GBEXQNVJVMAUCB-UHFFFAOYSA-N

物化性质

• 沸点：
  359.0±32.0 °C(Predicted)
• 密度：
  1.416±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 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：
  69.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,4-diaminobenzoyl chloride 、 N-(5-氨基-2-甲基苯基)-4-(3-吡啶基)-2-氨基嘧啶 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 3,4-dinitroso-N-(4-methyl-3(4-(pyridine-3-yl)pyrimidin-2-ylamino)phenyl)benzamide
  参考文献：
  名称：

  Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors

  摘要：

  Six analogs of imatinib, an Abl kinase inhibitor clinically used as a first-line therapeutic agent for chronic myeloid leukaemia (CML), have been synthesized and characterized. And their potency as Abl kinase inhibitors have been screened by a robust virtual screening method developed based on the crystal structure (PDB code 2hyy) of Abl-imatinib complex using Surflex-Docking. The docking results are consistent with the inhibitory potency of the compounds characterized by MS method. And the H-bonds between imatinib analogs and Thr315 and Met318 residues in Abl kinase are shown to be crucial for achieving accurate poses and high binding affinities for the ATP-competitive kinase inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.127
• 作为产物：
  描述：

  3,4-二氨基苯甲酸 在 吡啶 、 氯化亚砜 作用下， 生成 3,4-diaminobenzoyl chloride
  参考文献：
  名称：

  Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors

  摘要：

  Six analogs of imatinib, an Abl kinase inhibitor clinically used as a first-line therapeutic agent for chronic myeloid leukaemia (CML), have been synthesized and characterized. And their potency as Abl kinase inhibitors have been screened by a robust virtual screening method developed based on the crystal structure (PDB code 2hyy) of Abl-imatinib complex using Surflex-Docking. The docking results are consistent with the inhibitory potency of the compounds characterized by MS method. And the H-bonds between imatinib analogs and Thr315 and Met318 residues in Abl kinase are shown to be crucial for achieving accurate poses and high binding affinities for the ATP-competitive kinase inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.127

文献信息

• FERROELECTRIC FLUORESCENT SELF-ASSEMBLY COMPOUND AND ORGANIC ELECTRONIC ELEMENT INCLUDING THE SAME
  申请人：INDUSTRY-ACADEMIC COOPERATION FOUNDATION, YONSEI UNIVERSITY

  公开号：US20220009908A1

  公开（公告）日：2022-01-13

  Provided are a ferroelectric fluorescent self-assembly compound and an organic electronic element including the same. The organic electronic element of the present invention includes the ferroelectric fluorescent self-assembly compound to which a specific skeleton and a specific function group are introduced, thereby having excellent light-emitting property, ferroelectricity, and piezoelectricity.

  提供了一种铁电荧光自组装化合物和包括该化合物的有机电子元件。本发明的有机电子元件包括引入了特定骨架和特定功能基团的铁电荧光自组装化合物，具有优异的发光性能、铁电性和压电性。
• Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors
  作者：Shuang Lü、Qun Luo、Xiang Hao、Xianchan Li、Liyun Ji、Wei Zheng、Fuyi Wang

  DOI：10.1016/j.bmcl.2011.09.127

  日期：2011.12

  Six analogs of imatinib, an Abl kinase inhibitor clinically used as a first-line therapeutic agent for chronic myeloid leukaemia (CML), have been synthesized and characterized. And their potency as Abl kinase inhibitors have been screened by a robust virtual screening method developed based on the crystal structure (PDB code 2hyy) of Abl-imatinib complex using Surflex-Docking. The docking results are consistent with the inhibitory potency of the compounds characterized by MS method. And the H-bonds between imatinib analogs and Thr315 and Met318 residues in Abl kinase are shown to be crucial for achieving accurate poses and high binding affinities for the ATP-competitive kinase inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.