6-(2'-chlorophenylsulfanyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole | 1222009-69-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 6-(2'-chlorophenylsulfanyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
• 英文别名: 6-(2-chlorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
• CAS: 1222009-69-9
• 化学式: C₁₃H₁₀BClO₂S
• 分子量: 276.551
• InChiKey: OYSHATMOBRQICX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.71
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  54.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-(2'-chlorophenylsulfanyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole 在 sodium periodate 作用下， 以 甲醇 、 水 为溶剂， 反应 1.0h， 生成 6-(2-chlorophenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol
  参考文献：
  名称：

  Discovery of Novel Benzoxaborole-Based Potent Antitrypanosomal Agents

  摘要：

  We report the discovery of benzoxaborole antitrypanosomal agents and their structure activity relationships on central linkage groups and different substitution patterns in the sulfur-linked series. The compounds showed in vitro growth inhibition IC(50) values as low as 0.02 mu g/mL and in vivo efficacy in acute murine infection models against nryapnosoma brucei.

  DOI：

  10.1021/ml100013s
• 作为产物：
  描述：

  在 正丁基锂 、 硼酸三异丙酯 、 盐酸 作用下， 生成 6-(2'-chlorophenylsulfanyl)-1,3-dihydro-1-hydroxy-2,1-benzoxaborole
  参考文献：
  名称：

  Discovery of Novel Benzoxaborole-Based Potent Antitrypanosomal Agents

  摘要：

  We report the discovery of benzoxaborole antitrypanosomal agents and their structure activity relationships on central linkage groups and different substitution patterns in the sulfur-linked series. The compounds showed in vitro growth inhibition IC(50) values as low as 0.02 mu g/mL and in vivo efficacy in acute murine infection models against nryapnosoma brucei.

  DOI：

  10.1021/ml100013s

文献信息

• Discovery of Novel Benzoxaborole-Based Potent Antitrypanosomal Agents
  作者：Dazhong Ding、Yaxue Zhao、Qingqing Meng、Dongsheng Xie、Bakela Nare、Daitao Chen、Cyrus J. Bacchi、Nigel Yarlett、Yong-Kang Zhang、Vincent Hernandez、Yi Xia、Yvonne Freund、Maha Abdulla、Kean-Hooi Ang、Joseline Ratnam、James H. McKerrow、Robert T. Jacobs、Huchen Zhou、Jacob J. Plattner

  DOI：10.1021/ml100013s

  日期：2010.7.8

  We report the discovery of benzoxaborole antitrypanosomal agents and their structure activity relationships on central linkage groups and different substitution patterns in the sulfur-linked series. The compounds showed in vitro growth inhibition IC(50) values as low as 0.02 mu g/mL and in vivo efficacy in acute murine infection models against nryapnosoma brucei.