2-tert-Butoxycarbonylamino-7-chloro-benzothiazole-6-carboxylic acid | 225525-69-9

• 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: 2-tert-Butoxycarbonylamino-7-chloro-benzothiazole-6-carboxylic acid
• 英文别名: 7-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
• CAS: 225525-69-9
• 化学式: C₁₃H₁₃ClN₂O₄S
• 分子量: 328.776
• InChiKey: KZLQJYYZMWQARG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  117
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-tert-Butoxycarbonylamino-7-chloro-benzothiazole-6-carboxylic acid 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Molecular design, synthesis, and structure–Activity relationships leading to the potent and selective p56lck inhibitor BMS-243117

  摘要：

  A series of structurally novel benzothiazole based small molecule inhibitors of p56(lck) were prepared to elucidate their structure-activity relationships (SARs), selectivity and cell activity in the T-cell proliferation assay. BMS-243117 (compound 2) is identified as a potent, and selective Lck inhibitor with good cellular activity (IC50 = 1.1 muM) against T-cell proliferation. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00380-9
• 作为产物：
  描述：

  2-tert-Butoxycarbonylamino-7-chloro-benzothiazole-6-carboxylic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 2-tert-Butoxycarbonylamino-7-chloro-benzothiazole-6-carboxylic acid
  参考文献：
  名称：

  Molecular design, synthesis, and structure–Activity relationships leading to the potent and selective p56lck inhibitor BMS-243117

  摘要：

  A series of structurally novel benzothiazole based small molecule inhibitors of p56(lck) were prepared to elucidate their structure-activity relationships (SARs), selectivity and cell activity in the T-cell proliferation assay. BMS-243117 (compound 2) is identified as a potent, and selective Lck inhibitor with good cellular activity (IC50 = 1.1 muM) against T-cell proliferation. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00380-9