3-溴-4-((4-甲基哌嗪-1-基)甲基)苯甲酸 | 765269-29-2

• 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-溴-4-((4-甲基哌嗪-1-基)甲基)苯甲酸
• 英文名称: 3-Bromo-4-(4-methyl-piperazin-1-ylmethyl)-benzoic acid
• 英文别名: 3-Bromo-4-[(4-methylpiperazin-4-ium-1-yl)methyl]benzoate
• CAS: 765269-29-2
• 化学式: C₁₃H₁₇BrN₂O₂
• 分子量: 313.194
• InChiKey: WETDNKVHFVQZND-UHFFFAOYSA-N

物化性质

• 沸点：
  420.6±45.0 °C(Predicted)
• 密度：
  1.452±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  43.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933599090

反应信息

• 作为反应物：
  描述：

  3-溴-4-((4-甲基哌嗪-1-基)甲基)苯甲酸 在 氯化亚砜 作用下， 生成 3-bromo-4-(4-methylpiperazin-1-ylmethyl)benzoyl chloride dihydrochloride
  参考文献：
  名称：

  Design and synthesis of 3-substituted benzamide derivatives as Bcr-Abl kinase inhibitors

  摘要：

  A series of 3-substituted benzamide derivatives structurally related to STI-571 (imatinib mesylate), a Bcr-Abl tyrosine kinase inhibitor used to treat chronic myeloid leukemia (CML), was prepared and evaluated for antiproliferative activity against the Bcr-Abl-positive leukemia cell line K562. About ten 3-halogenated and 3-trifluoromethylated benzamide derivatives were identified as highly potent Bcr-Abl kinase inhibitors. One of these, NS-187 (9b), is a promising new candidate Bcr-Abl inhibitor for the therapy of STI-571-resistant chronic myeloid leukemia. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.042
• 作为产物：
  描述：

  ethyl 3-bromo-4-(bromomethyl)benzoate 在 sodium hydroxide 、 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 生成 3-溴-4-((4-甲基哌嗪-1-基)甲基)苯甲酸
  参考文献：
  名称：

  Design and synthesis of 3-substituted benzamide derivatives as Bcr-Abl kinase inhibitors

  摘要：

  A series of 3-substituted benzamide derivatives structurally related to STI-571 (imatinib mesylate), a Bcr-Abl tyrosine kinase inhibitor used to treat chronic myeloid leukemia (CML), was prepared and evaluated for antiproliferative activity against the Bcr-Abl-positive leukemia cell line K562. About ten 3-halogenated and 3-trifluoromethylated benzamide derivatives were identified as highly potent Bcr-Abl kinase inhibitors. One of these, NS-187 (9b), is a promising new candidate Bcr-Abl inhibitor for the therapy of STI-571-resistant chronic myeloid leukemia. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.042

文献信息

• ANTI-CANCER PHOSPHONATE ANALOGS
  申请人：Boojamra Constantine G.

  公开号：US20100022467A1

  公开（公告）日：2010-01-28

  The invention is related to phosphorus substituted anti-cancer compounds, compositions containing such compounds, and therapeutic methods that include the administration of such compounds, as well as to processes and intermediates useful for preparing such compounds.

  本发明涉及磷取代的抗癌化合物、含有这些化合物的组合物以及包括给予这些化合物的治疗方法，还涉及用于制备这些化合物的过程和中间体。
• KINASE INHIBITORY PHOSPHONATE ANALOGS
  申请人：Cannizzaro Carina

  公开号：US20090181930A1

  公开（公告）日：2009-07-16

  The invention is related to phosphorus substituted kinase inhibitory compounds, compositions containing such compounds, and therapeutic methods that include the administration of such compounds, as well as to processes and intermediates useful for preparing such compounds.

  该发明涉及磷取代的激酶抑制剂化合物，含有这种化合物的组合物，包括给予这种化合物的治疗方法，以及用于制备这种化合物的有用过程和中间体。
• US7417055B2
  申请人：——

  公开号：US7417055B2

  公开（公告）日：2008-08-26
• US7452901B2
  申请人：——

  公开号：US7452901B2

  公开（公告）日：2008-11-18
• Design and synthesis of 3-substituted benzamide derivatives as Bcr-Abl kinase inhibitors
  作者：Tetsuo Asaki、Yukiteru Sugiyama、Taisuke Hamamoto、Masaya Higashioka、Masato Umehara、Haruna Naito、Tomoko Niwa

  DOI：10.1016/j.bmcl.2005.11.042

  日期：2006.3

  A series of 3-substituted benzamide derivatives structurally related to STI-571 (imatinib mesylate), a Bcr-Abl tyrosine kinase inhibitor used to treat chronic myeloid leukemia (CML), was prepared and evaluated for antiproliferative activity against the Bcr-Abl-positive leukemia cell line K562. About ten 3-halogenated and 3-trifluoromethylated benzamide derivatives were identified as highly potent Bcr-Abl kinase inhibitors. One of these, NS-187 (9b), is a promising new candidate Bcr-Abl inhibitor for the therapy of STI-571-resistant chronic myeloid leukemia. (C) 2005 Elsevier Ltd. All rights reserved.