4-溴噻唑-2-羧酸甲酯 | 1025468-06-7

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-溴噻唑-2-羧酸甲酯
• 中文别名: 4-溴-1,3-噻唑-2-甲酸甲酯；4-溴噻唑-2-甲酸甲酯
• 英文名称: methyl 4-bromothiazole-2-carboxylate
• 英文别名: Methyl-4-bromothiazole-2-carboxylate；methyl 4-bromo-1,3-thiazole-2-carboxylate
• CAS: 1025468-06-7
• 化学式: C₅H₄BrNO₂S
• 分子量: 222.062
• InChiKey: PVBDGICQWHWHGK-UHFFFAOYSA-N

物化性质

• 沸点：
  277.0±32.0 °C(Predicted)
• 密度：
  1.759±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  67.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  4-溴噻唑-2-羧酸甲酯 、 4-甲氧基-2-甲基苯硼酸 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 cesium fluoride 作用下， 以 甲醇 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Biarylmethoxy Nicotinamides As Novel and Specific Inhibitors of Mycobacterium tuberculosis

  摘要：

  A whole cell based screening effort on a focused library from corporate collection resulted in the identification of biarylmethoxy nicotinamides as novel inhibitors of M. tuberculosis (Mtu) H37Rv. The series exhibited tangible structure activity relationships, and during hit to lead exploration, a cellular potency of 100 nM was achieved, which is an improvement of >200-fold from the starting point. The series is very specific to Mtu and noncytotoxic up to 250 mu M as measured in the mammalian cell line THP-1 based cytotoxicity assay. This compound class retains its potency on several drug sensitive and single drug resistant clinical isolates, which indicate that the compounds could be acting through a novel mode of action.

  DOI：

  10.1021/ml4004815
• 作为产物：
  描述：

  甲醇 、 4-溴-1,3-噻唑-2-甲酸 在 氯化亚砜 作用下， 以95.6 %的产率得到4-溴噻唑-2-羧酸甲酯
  参考文献：
  名称：

  含双并环类衍生物、其制备方法和应用

  摘要：

  本发明涉及含双并环类衍生物、其制备方法和应用。特别地，本发明涉及通式(I)所示的化合物、其制备方法及含有该化合物的药物组合物，及其作为生物调节剂在制备治疗自身免疫疾病、慢性炎性疾病、急性炎症性疾病、自身炎性疾病、动脉粥样硬化、糖尿病、纤维变性疾病、代谢疾病、癌症、肿瘤、白血病和淋巴瘤的药物中的应用，其中通式(I)中的各取代基与说明书中的定义相同。

  公开号：

  CN116444493A

文献信息

• [EN] ALKYNYL ALCOHOLS AND METHODS OF USE<br/>[FR] ALCOOLS D'ALCYNYLE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016135163A1

  公开（公告）日：2016-09-01

  The invention relates to compounds of formula (I), wherein Q, A1-A8, R4 and R5 are as described herein. Compounds of formula (I) and pharmaceutical compositions thereof are useful in the treatment of diseases and disorders in which undesired or over-activation of NF-kB signaling is observed.

  本发明涉及公式(I)的化合物，其中Q，A1-A8，R4和R5如本文所述。公式(I)的化合物及其药物组合物可用于治疗在NF-kB信号过度激活的疾病和失调。
• INHIBITORS OF AKT ACTIVITY
  申请人：Rouse Meagan B.

  公开号：US20110160256A1

  公开（公告）日：2011-06-30

  Invented are novel hetero-pyrrole compounds, the use of such compounds as inhibitors of protein kinase B activity and in the treatment of cancer and arthritis.

  本发明涉及一种新型的杂环吡咯化合物，其作为蛋白激酶B活性抑制剂以及治疗癌症和关节炎的用途。
• WO2008/57336
  申请人：——

  公开号：——

  公开（公告）日：——
• WO2021032938A5
  申请人：——

  公开号：WO2021032938A5

  公开（公告）日：2023-02-20
• Biarylmethoxy Nicotinamides As Novel and Specific Inhibitors of <i>Mycobacterium tuberculosis</i>
  作者：Chaitanya Kumar Kedari、Nilanjana Roy Choudhury、Sreevalli Sharma、Parvinder Kaur、Supreeth Guptha、Manoranjan Panda、Kakoli Mukerjee、Vasanthi Ramachandran、Balachandra Bandodkar、Sreekanth Ramachandran、Subramanyam J. Tantry

  DOI：10.1021/ml4004815

  日期：2014.5.8

  A whole cell based screening effort on a focused library from corporate collection resulted in the identification of biarylmethoxy nicotinamides as novel inhibitors of M. tuberculosis (Mtu) H37Rv. The series exhibited tangible structure activity relationships, and during hit to lead exploration, a cellular potency of 100 nM was achieved, which is an improvement of >200-fold from the starting point. The series is very specific to Mtu and noncytotoxic up to 250 mu M as measured in the mammalian cell line THP-1 based cytotoxicity assay. This compound class retains its potency on several drug sensitive and single drug resistant clinical isolates, which indicate that the compounds could be acting through a novel mode of action.