5-溴-2-(氯甲基)吡啶 | 168823-76-5

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-溴-2-(氯甲基)吡啶
• 中文别名: 5-溴-2-氯甲基吡啶
• 英文名称: 5-bromo-2-(chloromethyl)pyridine
• CAS: 168823-76-5
• 化学式: C₆H₅BrClN
• 分子量: 206.469
• InChiKey: YESFMWFCJUGBLH-UHFFFAOYSA-N

物化性质

• 沸点：
  243.4±25.0 °C(Predicted)
• 密度：
  1.631±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2933399090
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P501,P260,P270,P271,P264,P280,P362+P364,P303+P361+P353,P301+P330+P331,P301+P312+P330,P304+P340+P310,P305+P351+P338+P310,P405
• 危险品运输编号：
  3261
• 危险性描述：
  H302+H312+H332,H314

反应信息

• 作为反应物：
  描述：

  5-溴-2-(氯甲基)吡啶 在 lithium hexamethyldisilazane 、 sodium chloride 作用下， 以 四氢呋喃 、 甲苯 、 水 为溶剂， 反应 4.0h， 生成 (5-溴吡啶-2-基)甲基磷酸二乙酯
  参考文献：
  名称：

  WO2006/76415

  摘要：

  公开号：
• 作为产物：
  描述：

  2-甲基-5-溴吡啶-N-氧化物 在 氯化亚砜 、 乙酸酐 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 5-溴-2-(氯甲基)吡啶
  参考文献：
  名称：

  Inhibition of 1-Deoxy-d-Xylulose-5-Phosphate Reductoisomerase by Lipophilic Phosphonates: SAR, QSAR, and Crystallographic Studies

  摘要：

  1-Deoxy-D-xylulose-5-phosphate reductoisomerase (DXR) is a novel target for developing new antibacterial (including antituberculosis) and antimalaria drugs. Forty-one lipophilic phosphonates, representing a new class of DXR inhibitors, were synthesized, among which 5-phenylpyridin-2-ylmethylphosphonic acid possesses the most activity against E. coli DXR (EcDXR) with a K-i of 420 nM. Structure-activity relationships (SAR) are discussed, which can be rationalized using our EcDXR:inhibitor structures, and a predictive quantitative SAR (QSAR) model is also developed. Since inhibition studies of DXR from Mycobacterium tuberculosis (MtDXR) have not been performed well, 48 EcDXR inhibitors with a broad chemical diversity were found, however, to generally exhibit considerably reduced activity against MtDXR. The crystal structure of a, MtDXR:inhibitor complex reveals the flexible loop containing the residues 198-208 has no strong interactions with the 3,4-dichlorophenyl group of the inhibitor, representing a structural basis for the reduced activity. Overall, these results provide implications in the future design and development of potent DXR inhibitors.

  DOI：

  10.1021/jm200363d

文献信息

• IMIDAZO[1,2-b]PYRIDAZINE DERIVATIVES AND THEIR USE AS PDE10 INHIBITORS
  申请人：Pastor-Fernández Joaquin

  公开号：US20110269752A1

  公开（公告）日：2011-11-03

  The present invention relates to novel imidazo[1,2- b ]pyridazine derivatives which are inhibitors of the phosphodiesterase 10 enzyme (PDE10) and which are useful for the treatment or prevention of neurological, psychiatric and metabolic disorders in which the PDE10 enzyme is involved. The invention is also directed to pharmaceutical compositions comprising such compounds, to processes to prepare such compounds and compositions, to the use of such compounds or pharmaceutical compositions for the prevention or treatment of neurological, psychiatric and metabolic disorders and diseases.

  本发明涉及新型咪唑并[1,2-b]吡啶嗪衍生物，其为磷酸二酯酶10（PDE10）的抑制剂，并且适用于治疗或预防涉及PDE10酶的神经、精神和代谢紊乱。该发明还涉及包含这种化合物的药物组合物，用于制备这种化合物和组合物的方法，以及利用这种化合物或药物组合物预防或治疗神经、精神和代谢紊乱和疾病。
• [EN] NITROIMIDAZOXADIAZOCINE COMPOUNDS<br/>[FR] COMPOSÉS NITROIMIDAZOXADIAZOCINES
  申请人：ITHEMBA PHARMACEUTICALS PROPRIETARY LTD

  公开号：WO2013072903A1

  公开（公告）日：2013-05-23

  This invention relates to nitroimidazoxadiazocine compounds having the general Formula I, pharmaceutical compositions and uses of the same. The invention also relates to methods of making such nitroimidazoxadiazocine compounds of Formula I.

  这项发明涉及具有一般式I的硝基咪唑噁二唑环化合物，以及其药用组合物和用途。该发明还涉及制备一般式I的硝基咪唑噁二唑环化合物的方法。
• 5-LIPOXYGENASE-ACTIVATING PROTEIN (FLAP) INHIBITORS
  申请人：Hutchinson H. John

  公开号：US20070105866A1

  公开（公告）日：2007-05-10

  Described herein are compounds and pharmaceutical compositions containing such compounds, which modulate the activity of 5-lipoxygenase-activating protein (FLAP). Also described herein are methods of using such FLAP modulators, alone and in combination with other compounds, for treating respiratory, cardiovascular, and other leukotriene-dependent or leukotriene mediated conditions or diseases.

  本发明描述了调节5-脂氧合酶激活蛋白(FLAP)活性的化合物和含有该化合物的药物组合物。本发明还描述了单独使用和与其他化合物联合使用FLAP调节剂，用于治疗呼吸系统、心血管系统和其他白三烯依赖性或白三烯介导的状况或疾病。
• [EN] NITROIMIDAZOOXAZINES AND THEIR USES IN ANTI-TUBERCULAR THERAPY<br/>[FR] NITROIMIDAZOOXAZINES ET LEURS UTILISATIONS EN THÉRAPIE ANTITUBERCULEUSE
  申请人：GLOBAL ALLIANCE FOR TB DRUG DEV

  公开号：WO2011014774A1

  公开（公告）日：2011-02-03

  The present invention relates to novel nitroimidazooxazines, to their preparation, and to their use as drugs for treating Mycobacterium tuberculosis and other microbial infections, either alone or in combination with other anti-infective treatments.

  本发明涉及新型硝基咪唑噁啉类化合物，其制备方法，以及它们作为治疗结核分枝杆菌和其他微生物感染的药物的用途，可以单独使用或与其他抗感染治疗方法结合使用。
• NITROIMIDAZOOXAZINES AND THEIR USES IN ANTI-TUBERCULAR THERAPY
  申请人：Denny William Alexander

  公开号：US20120028973A1

  公开（公告）日：2012-02-02

  The present invention relates to novel nitroimidazooxazines, to their preparation, and to their use as drugs for treating Mycobacterium tuberculosis and other microbial infections, either alone or in combination with other anti-infective treatments.

  本发明涉及新型硝基咪唑噁啉类化合物，其制备方法，以及它们作为治疗结核分枝杆菌和其他微生物感染的药物的用途，可以单独使用或与其他抗感染治疗联合使用。