7-chloro-3-hydroxybenzothiophene-2-carboxylic acid | 90407-11-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 7-chloro-3-hydroxybenzothiophene-2-carboxylic acid
• 英文别名: 7-Chloro-3-hydroxybenzo[b]thiophene-2-carboxylic acid；7-chloro-3-hydroxy-1-benzothiophene-2-carboxylic acid
• CAS: 90407-11-7
• 化学式: C₉H₅ClO₃S
• 分子量: 228.656
• InChiKey: HBPQOGJGBCVXPV-UHFFFAOYSA-N

物化性质

• 沸点：
  444.0±45.0 °C(Predicted)
• 密度：
  1.682±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  85.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  存储条件：2-8℃，避光、干燥密闭保存。

反应信息

• 作为产物：
  描述：

  7-chloro-3-hydroxybenzo[b]thiophene-2-carboxylic acid methyl ester 在 potassium tert-butylate 作用下， 以 二甲基亚砜 为溶剂， 生成 7-chloro-3-hydroxybenzothiophene-2-carboxylic acid
  参考文献：
  名称：

  Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives

  摘要：

  A series of 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives has been prepared and subsequently evaluated with regards to the inhibition of 5-LOX/COX. Structure optimization furnished derivatives with promising in vitro activity as dual 5-LOX/COX inhibitors with submicromolar IC50 values for inhibition of 5-LOX and COX-1, respectively. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.012

文献信息

• Rahman, Loay K. A.; Scrowston, Richard M., Journal of the Chemical Society. Perkin transactions I, 1984, # 3, p. 385 - 390
  作者：Rahman, Loay K. A.、Scrowston, Richard M.

  DOI：——

  日期：——
• RAHMAN, L. K. A.;SCROWSTON, R. M., J. CHEM. SOC. PERKIN TRANS., 1984, N 3, 385-390
  作者：RAHMAN, L. K. A.、SCROWSTON, R. M.

  DOI：——

  日期：——
• Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives
  作者：Finn K. Hansen、Mehdi Khankischpur、Ibrahim Tolaymat、Renata Mesaros、Gerd Dannhardt、Detlef Geffken

  DOI：10.1016/j.bmcl.2012.06.012

  日期：2012.8

  A series of 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives has been prepared and subsequently evaluated with regards to the inhibition of 5-LOX/COX. Structure optimization furnished derivatives with promising in vitro activity as dual 5-LOX/COX inhibitors with submicromolar IC50 values for inhibition of 5-LOX and COX-1, respectively. (c) 2012 Elsevier Ltd. All rights reserved.