1-(氯甲基)-1,2,3-三唑盐酸盐 | 88670-71-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-(氯甲基)-1,2,3-三唑盐酸盐
• 英文名称: 1-(chloromethyl)-1,2,3-triazole hydrochloride
• 英文别名: 1-(Chloromethyl)triazole;hydrochloride
• CAS: 88670-71-7
• 化学式: C₃H₄ClN₃*ClH
• mdl: MFCD19235526
• 分子量: 153.999
• InChiKey: YXCKYKIUSZMQNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.63
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  30.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-苄氧基苯酚 、 1-(氯甲基)-1,2,3-三唑盐酸盐 在 sodium hydride 作用下， 生成 2-[(4-苯基甲氧基苯氧基)甲基]三唑 、 1-[(4-苯基甲氧基苯氧基)甲基]三唑
  参考文献：
  名称：

  .beta.1-Selective adrenoceptor antagonists. 3. 4-Azolyl linked phenoxypropanolamines

  摘要：

  A series of 4-substituted phenoxypropanolamines has been prepared and examined for beta-adrenoceptor activity. The 4-substituents, di- and triazole ring systems connected to the phenoxy ring by different length chains, were chosen as a means of introducing cardioselectivity. This has been achieved, especially in the 1-[4-[(4-chloropyrazol-1-yl)methoxy] phenoxy]-3-(isopropylamino)-2-propanol (11), the 4-[(2H-1,2,3-triazol-2-yl)methoxy] analogue (21), and the 4-[2-(2H-1,2,3-triazol-2-yl)ethoxy] analogue (22), which show potent beta 1-blockade with selectivity ratios in excess of 100:1. Structure-activity relationships are discussed, and the optimum position of the heteroatom in the 4-substituent is defined.

  DOI：

  10.1021/jm00370a012
• 作为产物：
  描述：

  三唑-2-基甲醇 在 氯化亚砜 作用下， 反应 0.08h， 生成 2-(chloromethyl)-1,2,3-triazole hydrochloride 、 1-(氯甲基)-1,2,3-三唑盐酸盐
  参考文献：
  名称：

  .beta.1-Selective adrenoceptor antagonists. 3. 4-Azolyl linked phenoxypropanolamines

  摘要：

  A series of 4-substituted phenoxypropanolamines has been prepared and examined for beta-adrenoceptor activity. The 4-substituents, di- and triazole ring systems connected to the phenoxy ring by different length chains, were chosen as a means of introducing cardioselectivity. This has been achieved, especially in the 1-[4-[(4-chloropyrazol-1-yl)methoxy] phenoxy]-3-(isopropylamino)-2-propanol (11), the 4-[(2H-1,2,3-triazol-2-yl)methoxy] analogue (21), and the 4-[2-(2H-1,2,3-triazol-2-yl)ethoxy] analogue (22), which show potent beta 1-blockade with selectivity ratios in excess of 100:1. Structure-activity relationships are discussed, and the optimum position of the heteroatom in the 4-substituent is defined.

  DOI：

  10.1021/jm00370a012