3-(2-hydroxyethyl)-2-methyl[1]benzothieno[3,2-d]pyrimidin-4(3H)-one | 918936-72-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 3-(2-hydroxyethyl)-2-methyl[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
• 英文别名: 3-(2-hydroxyethyl)-2-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
• CAS: 918936-72-8
• 化学式: C₁₃H₁₂N₂O₂S
• 分子量: 260.316
• InChiKey: DAHFJFUIWDOEJV-UHFFFAOYSA-N

物化性质

• 熔点：
  168-169 °C(Solv: ethyl acetate (141-78-6))
• 沸点：
  489.1±51.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.91
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-(2-hydroxyethyl)-2-methyl[1]benzothieno[3,2-d]pyrimidin-4(3H)-one 在 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 5.0h， 生成 3-{2-[4-(5-Chloro-2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-2-methyl-3H-benzo[4,5]thieno[3,2-d]pyrimidin-4-one
  参考文献：
  名称：

  New pyrimido[5,4-b]indoles and [1]benzothieno[3,2-d]pyrimidines: High affinity ligands for the α1-adrenoceptor subtypes

  摘要：

  A number of new pyrimido[5,4-b]indole and [1]benzothieno[3,2-d]pyrimidine derivatives were synthesized and evaluated for their binding and functional properties at alpha(1)-adrenergic receptor (alpha(1)-AR) subtypes. They behaved as potent alpha(1)-AR antagonists. In binding experiments, some of them (RC24 and RC23) showed very high affinity for the alpha(1D)-AR subtype. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.034
• 作为产物：
  描述：

  3-[(1-ethoxyethylidene)amino][1]benzothiophene-2-carboxylic acid ethyl ester 、 C.I.酸性橙108 反应 1.5h， 以0.60 g的产率得到3-(2-hydroxyethyl)-2-methyl[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  New pyrimido[5,4-b]indoles and [1]benzothieno[3,2-d]pyrimidines: High affinity ligands for the α1-adrenoceptor subtypes

  摘要：

  A number of new pyrimido[5,4-b]indole and [1]benzothieno[3,2-d]pyrimidine derivatives were synthesized and evaluated for their binding and functional properties at alpha(1)-adrenergic receptor (alpha(1)-AR) subtypes. They behaved as potent alpha(1)-AR antagonists. In binding experiments, some of them (RC24 and RC23) showed very high affinity for the alpha(1D)-AR subtype. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.034