2-氯-3,4-二甲氧基苄胺盐酸盐 | 771580-80-4

• 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-氯-3,4-二甲氧基苄胺盐酸盐
• 英文名称: 2-chloro-3,4-dimethoxy-benzylamine
• 英文别名: (2-Chloro-3,4-dimethoxyphenyl)methanamine
• CAS: 771580-80-4
• 化学式: C₉H₁₂ClNO₂
• 分子量: 201.653
• InChiKey: ICXCMFMUKTWQLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  44.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-氯-3,4-二甲氧基苄胺盐酸盐 在 三溴化硼 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[(2-chloro-3,4-dihydroxyphenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
  参考文献：
  名称：

  Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF

  摘要：

  Catechol-based inhibitors of ERCC1-XPF endonuclease activity were identified from a high-throughput screen. Exploration of the structure-activity relationships within this series yielded compound 13, which displayed an ERCC1-XPF IC50 of 0.6 mu M, high selectivity against FEN-1 and DNase I and activity in nucleotide excision repair, cisplatin enhancement and gamma H2AX assays in A375 melanoma cells. Screening of fragments as potential alternatives to the catechol group revealed that 3-hydroxypyridones are able to inhibit ERCC1-XPF with high ligand efficiency, and elaboration of the hit gave compounds 36 and 37 which showed promising ERCC1-XPF IC50 values of <10 mu M. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.08.031
• 作为产物：
  描述：

  2-chloro-3,4-dimethoxy-benzaldehyde oxime 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 2-氯-3,4-二甲氧基苄胺盐酸盐
  参考文献：
  名称：

  [EN] PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINES AS PDE 2 INHIBITORS
  [FR] PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINES EN TANT QU'INHIBITEURS DE LA PDE 2

  摘要：

  该发明提供了公式（I）的化合物及其前药，以及化合物或前药的药用可接受盐，其中n、X和Y如本文所定义；药物组合物；它们的组合；以及它们的用途。

  公开号：

  WO2005061497A1

文献信息

• Pyrido[2,3-d]pyrimidine-2,4-diamines as pde2 inhibitors
  申请人：Beyer A. Thomas

  公开号：US20070135457A1

  公开（公告）日：2007-06-14

  The invention provides compounds of formula (I) prodrugs thereof, and the pharmaceutically acceptable salts of the compounds or prodrugs, wherein n, X, and Y are as defined herein; pharmaceutical compositions thereof; combinations thereof; and uses thereof.

  本发明提供了式(I)化合物及其前药，以及化合物或前药的药学上可接受的盐，其中n，X和Y如本文所定义；其药物组合物；以及它们的用途。
• PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINES AS PDE 2 INHIBITORS
  申请人：Pfizer Products Incorporated

  公开号：EP1697356B1

  公开（公告）日：2008-02-27
• Catechols and 3-hydroxypyridones as inhibitors of the DNA repair complex ERCC1-XPF
  作者：Timothy M. Chapman、Kevin J. Gillen、Claire Wallace、Maximillian T. Lee、Preeti Bakrania、Puneet Khurana、Peter J. Coombs、Laura Stennett、Simon Fox、Emilie A. Bureau、Janet Brownlees、David W. Melton、Barbara Saxty

  DOI：10.1016/j.bmcl.2015.08.031

  日期：2015.10

  Catechol-based inhibitors of ERCC1-XPF endonuclease activity were identified from a high-throughput screen. Exploration of the structure-activity relationships within this series yielded compound 13, which displayed an ERCC1-XPF IC50 of 0.6 mu M, high selectivity against FEN-1 and DNase I and activity in nucleotide excision repair, cisplatin enhancement and gamma H2AX assays in A375 melanoma cells. Screening of fragments as potential alternatives to the catechol group revealed that 3-hydroxypyridones are able to inhibit ERCC1-XPF with high ligand efficiency, and elaboration of the hit gave compounds 36 and 37 which showed promising ERCC1-XPF IC50 values of <10 mu M. (C) 2015 Elsevier Ltd. All rights reserved.
• [EN] PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINES AS PDE 2 INHIBITORS<br/>[FR] PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINES EN TANT QU'INHIBITEURS DE LA PDE 2
  申请人：PFIZER PROD INC

  公开号：WO2005061497A1

  公开（公告）日：2005-07-07

  The invention provides compounds of formula (I) prodrugs thereof, and the pharmaceutically acceptable salts of the compounds or prodrugs, wherein n, X, and Y are as defined herein; pharmaceutical compositions thereof; combinations thereof; and uses thereof.

  该发明提供了公式（I）的化合物及其前药，以及化合物或前药的药用可接受盐，其中n、X和Y如本文所定义；药物组合物；它们的组合；以及它们的用途。