CAS: 86347-15-1; 4-(1-(2,3-Dimethylphenyl)Ethyl)-1H-Imidazole Hydrochloride

• 英文名称4-(1-(2,3-Dimethylphenyl)Ethyl)-1H-Imidazole Hydrochloride
• 中文名称盐酸美托咪啶
• IUPAC名称4-(1-(2,3-dimethylphenyl)ethyl)-1H-imidazole hydrochloride
• 其它别名(+/-)-4-(.Alpha.,2,3-Trimethylbenzyl)Imidazole Monohydrochloride; 4-[1-(2,3-Dimethylphenyl)Ethyl]-1H-Imidazole Hydrochloride; (+/-)-5-[1-(2,3-Dimethylphenyl)Ethyl]-1H-Imidazole Hydrochloride; 1H-Imidazole, 4-(1-(2,3-Dimethyl
• CAS编号86347-15-1
• MFCD编号:MFCD06798319
• EINECS号:645-306-0
• FDA UNII编号:BH210P244U
• 分子式:C13H17ClN2
• 分子量:236.75
• 产品CID: 1864684
• 同类组份化合物CAS86347-15-1 (HCl)86347-14-0 (free base)
• 产品分类生物化工 → 抑制剂 → 神经信号通路(Neuronal Signaling)

• 相似结构搜索
• InChIKey: VPNGEIHDPSLNMU-UHFFFAOYNA-N
• InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H…
• 计算化学: 氢键受体数1.0氢键供体数2.0可旋转键数2.0

物理性质

• 熔点164-166 °C
• 沸点381.9 °C at 760 mmHg
• 闪点191.3 °C
• PSA:28.68
• LogP:3.9803
• 蒸汽压1.08E-05 mmHg at 25 °C
• 溶解性Acetonitrile (Slightly), Methanol (Slightly), Water (Slightly)
• 外观形态白色至类白色固体
• 储存条件惰性气氛,存放于冰箱中, -20°C

MSDS等安全信息

• GHS象形图
• GHS符号GHS06 & GHS08 & GHS09;
  注释: Skull and crossbones & Health hazard & Environment
• 危险类别急性毒性 类别2(经口)
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  急性毒性 类别2(吸入)
  特定目标器官毒性 - 单次接触 类别3
  特定目标器官毒性-单次接触 类别1
  特定目标器官毒性-重复接触 类别1
  水生急性毒性 类别1
  水生慢性毒性 类别1
  急性毒性 类别3(吸入)
  急性毒性 类别3(经皮)
• 警示词Danger(危险)
• 危险描述H300 |吞咽致命.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H330 |吸入致命.
  H336 |可能引起嗜睡或头晕.
  H370 |损害器官.
  H372 |长期或反复接触损害器官.
  H400 |对水生生物毒性极大.
  H410 |对水生生物毒性极大并具有长期持续影响.
  H331 |吸入会中毒.
  H311 |皮肤接触会中毒.
• 防范说明P280-P305+P351+P338

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 Medetomidine Hydrochloride 主要起始原料 5-[1-(2,3-Dimethylphenyl)Ethenyl]Imidazole
• 86347-14-0 = 86347-15-1
  反应条件:1.1 Solvents: Acetone; Rt -> -10 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3,Rt
  标题:Commercially Viable Synthesis Of Medetomidine Using A Classical Approach To The Imidazole Ring Formation
  作者:Orekhov,Dmitry
  参考文献:Organic Process Research & Development 日期:2022 卷标:26(11) 页码:3166-3178]
  
  127-08-2 + 64394-33-8 = 86347-15-1
  反应条件:1.1 Reagents: Bromine Solvents: Methanol; Rt -> -10 °C; -5 °C -> -6 °C; 30 - 35 S,-6 °C -> -9 °C; -5 °C -> -6 °C; 18 H,-6 °C; 10 Min,1 °C; 1 °C -> 0 °C; 2.5 - 3 H,0 °C; 30 Min,0.5 °C1.2 Solvents: Acetonitrile; 21 °C; 19 H,21 °C2.1 Reagents: Cupric Acetate,Ammonia Solvents: 1-Propanol,Water; 3 Min,Rt2.2 Solvents: Water; 2 H,100 °C; 10 - 15 Min,100 °C; 2 H,100 °C; 1 H,16 °C -> 18 °C; 30 Min,18 °C2.3 Reagents: Pentasodium Pentetate Solvents: Ethyl Acetate,Water; 24 H,23 °C2.4 Reagents: Ammonia Solvents: Water; Neutralized,8 °C -> 10 °C2.5 Solvents: Acetone; Rt -> -10 °C2.6 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3,Rt
  标题:Commercially Viable Synthesis Of Medetomidine Using A Classical Approach To The Imidazole Ring Formation
  作者:Orekhov,Dmitry
  参考文献:Organic Process Research & Development 日期:2022 卷标:26(11) 页码:3166-3178]
  
  35791-94-7 + 134640-85-0 = 86347-15-1
  反应条件:1.1 Reagents: N,N,N′,N′-Tetramethylethylenediamine Catalysts: Tris(Acetylacetonato)Cobalt Solvents: Tetrahydrofuran; 0 °C -> -1 °C; 180 Min,-1 °C; -1 °C -> 20 °C; 1 H,20 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 20 °C; 40 Min,20 °C1.3 Reagents: 2,2′,3,3′-Tetramethyl-1,1′-Biphenyl Solvents: Methanol; 1 H,-18 °C2.1 Reagents: Bromine Solvents: Methanol; Rt -> -10 °C; -5 °C -> -6 °C; 30 - 35 S,-6 °C -> -9 °C; -5 °C -> -6 °C; 18 H,-6 °C; 10 Min,1 °C; 1 °C -> 0 °C; 2.5 - 3 H,0 °C; 30 Min,0.5 °C2.2 Solvents: Acetonitrile; 21 °C; 19 H,21 °C3.1 Reagents: Cupric Acetate,Ammonia Solvents: 1-Propanol,Water; 3 Min,Rt3.2 Solvents: Water; 2 H,100 °C; 10 - 15 Min,100 °C; 2 H,100 °C; 1 H,16 °C -> 18 °C; 30 Min,18 °C
  标题:Commercially Viable Synthesis Of Medetomidine Using A Classical Approach To The Imidazole Ring Formation
  作者:Orekhov,Dmitry
  参考文献:Organic Process Research & Development 日期:2022 卷标:26(11) 页码:3166-3178]
  
  91874-85-0 = 86347-15-1
  反应条件:1.1 Reagents: Methyllithium Solvents: Tetrahydrofuran,1,2-Dimethoxyethane1.2 Reagents: Lithium,Ammonia,Ammonium Chloride1.3 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Isopropanol
  标题:Expedient Synthesis Of 4(5)-[1-(2,3-Dimethylphenyl)-1H-Imidazole,The α2-Adrenergic Agonist Medetomidine
  作者:Kudzma,Linas V.; Et Al
  参考文献:Synthesis 日期:1991 卷标:(11) 页码:1021-22]
  
  2863601-03-8 = 86347-15-1
  反应条件:1.1 Reagents: Cupric Acetate,Ammonia Solvents: 1-Propanol,Water; 3 Min,Rt1.2 Solvents: Water; 2 H,100 °C; 10 - 15 Min,100 °C; 2 H,100 °C; 1 H,16 °C -> 18 °C; 30 Min,18 °C1.3 Reagents: Pentasodium Pentetate Solvents: Ethyl Acetate,Water; 24 H,23 °C1.4 Reagents: Ammonia Solvents: Water; Neutralized,8 °C -> 10 °C1.5 Solvents: Acetone; Rt -> -10 °C1.6 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3,Rt
  标题:Commercially Viable Synthesis Of Medetomidine Using A Classical Approach To The Imidazole Ring Formation
  作者:Orekhov,Dmitry
  参考文献:Organic Process Research & Development 日期:2022 卷标:26(11) 页码:3166-3178]
  
  2863601-02-7 + 127-08-2 = 86347-15-1
  反应条件:1.1 Solvents: Acetonitrile; 21 °C; 19 H,21 °C2.1 Reagents: Cupric Acetate,Ammonia Solvents: 1-Propanol,Water; 3 Min,Rt2.2 Solvents: Water; 2 H,100 °C; 10 - 15 Min,100 °C; 2 H,100 °C; 1 H,16 °C -> 18 °C; 30 Min,18 °C
  标题:Commercially Viable Synthesis Of Medetomidine Using A Classical Approach To The Imidazole Ring Formation
  作者:Orekhov,Dmitry
  参考文献:Organic Process Research & Development 日期:2022 卷标:26(11) 页码:3166-3178]
  
  138867-04-6 = 86347-15-1
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Water2.1 Reagents: Methyllithium Solvents: Tetrahydrofuran,1,2-Dimethoxyethane2.2 Reagents: Lithium,Ammonia,Ammonium Chloride2.3 Reagents: Hydrochloric Acid Solvents: Diethyl Ether,Isopropanol
  标题:Expedient Synthesis Of 4(5)-[1-(2,3-Dimethylphenyl)-1H-Imidazole,The α2-Adrenergic Agonist Medetomidine
  作者:Kudzma,Linas V.; Et Al
  参考文献:Synthesis 日期:1991 卷标:(11) 页码:1021-22

海关参考信息

• 2902600000-乙苯
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