CAS: 84163-13-3; 6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Hydrochloride

• 英文名称6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Hydrochloride
• 中文名称6-氟-3-哌啶-4-基-1,2-苯并异唑盐酸盐
• IUPAC名称6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
• 其它别名1,2-Benzisoxazole,6-fluoro-3-(4-piperidinyl)-, monohydr°Chloride (9CI); 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidinehydr°Chloride; 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydr°Chloride; 6-Fluoro-3-(4-piperidinyl)benzisoxazole hydr°Chloride; 6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydr°Chloride
• CAS编号84163-13-3
• MFCD编号:MFCD06658529
• EINECS号:700-303-4
• FDA UNII编号:X3U18DS1Y7
• 分子式:C12H14ClFN2O
• 分子量:256.7
• 产品CID: 1830026
• 产品分类医药中间体 → 原料药中间体

• 相似结构搜索
• InChIKey: CWPSRUREOSBKBQ-UHFFFAOYSA-N
• InChI=1S/C12H13FN2O.ClH/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数1.0

物理性质

• 熔点293-295 °C
• 沸点387.3 °C at 760 mmHg
• 闪点188 °C
• 密度1.42g/cm3 at 20°C
• PSA:38.06
• LogP:3.5647
• 蒸汽压0.002-0.005Pa at 20-25°C
• 溶解性DMSO (Slightly, Heated), Methanol (Very Slightly, Heated), Water (Slightly, Heated)
• 外观形态白色至类白色固体
• 储存条件置于阴暗处,密封, 常温干燥保存

MSDS等安全信息

• GHS象形图
• GHS符号GHS06 & GHS09;
  注释: Skull and crossbones & Environment
• 危险类别急性毒性 类别3(经口)
  严重眼刺激 类别2
  水生慢性毒性 类别2
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  急性毒性 类别4(吸入)
  严重眼刺激 类别2A
• 警示词Danger(危险)
• 危险描述H301 |吞咽会中毒.
  H319 |造成严重眼刺激.
  H411 |对水生生物有毒并具有长期持续影响.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H332 |吸入有害.
• 防范说明P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
• 危险等级IRRITANT
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明H303+H313+H333
• WGK Germany3

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 6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Hydrochloride 主要起始原料 2,4-Difluorophenyl-(4-Piperidinyl)Methanoneoxime
• 135634-18-3 = 84163-13-3
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Tert-Butanol,Water; 4 H,60 °C; 60 °C -> 30 °C1.2 Reagents: Hydrochloric Acid Solvents: Methanol,Tert-Butanol; < Ph 2,30 °C; 1 H,30 °C
  标题:An Improved And Efficient Approach For The Synthesis Of Paliperidone
  作者:Shen,Zheng; Ge,Jilong; Chen,Jian; Sun,Baiwang
  参考文献:Organic Preparations And Procedures International 日期:2023 卷标:55(6) 页码:549-554]
  
  84162-82-3 = 84163-13-3
  反应条件:1.1 Reagents: Potassium Hydroxide,Hydroxylamine,Sulfate Solvents: Methanol; 6 - 8 H,Reflux; Reflux -> Rt1.2 Reagents: Water; 2 H,Reflux
  标题:Synthesis Of Novel 6-Fluoro-3-(4-Piperidinyl)-1,2-Benzisoxazole Derivatives As Antiproliferative Agents: A Structure-Activity Relationship Study
  作者:Benaka Prasad,S. B.; Vinaya,K.; Ananda Kumar,C. S.; Swarup,Sanjay; Rangappa,K. S.
  参考文献:Investigational New Drugs 日期:2009 卷标:27(6) 页码:534-542]
  
  84162-80-1 = 84163-13-3
  反应条件:1.1 Reagents: Potassium Hydroxide,Hydroxylamine,Sulfate Solvents: Methanol; 6 - 8 H,Reflux; Reflux -> Rt1.2 Solvents: Water; 2 H,Reflux; Reflux -> Rt
  标题:A Simple And Efficient Method For The Synthesis Of 1,2-Benzisoxazoles. A Series Of Its Potent Acetylcholinesterase Inhibitors
  作者:Basappa; Mantelingu,K.; Sadashiva,M. P.; Rangappa,K. S.
  参考文献:Indian Journal Of Chemistry 日期:2004 卷标:(9) 页码:1954-1957]
  
  135634-18-3 = 84163-13-3
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: Tetrabutylammonium Bromide Solvents: Dichloromethane,Water; Rt; 2 H,Rt -> Reflux1.2 Reagents: Hydrochloric Acid Solvents: Methanol,Water
  标题:Synthesis Of 6-Fluoro-3-(4-Piperidyl)-1,2-Benzoisoxazole Hydrochloride
  作者:Wang,Chao; Liu,Ai-Xia; Yu,Yan-Kun; Ji,Ya-Fei
  参考文献:Huaxue Shijie 日期:2011 卷标:52(6) 页码:352-354]
  
  84163-46-2 = 84163-13-3
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Ethanol,Water; 4 H,Rt -> Reflux; Reflux -> Rt1.2 Reagents: Water1.3 Reagents: Hydrochloric Acid Solvents: Methanol; Ph 3
  标题:Synthesis Of Risperidone
  作者:Lu,Xuehua; Pan,Li; Tang,Chengzhuo; Cheng,Maosheng
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2007 卷标:17(2) 页码:89-91]
  
  84163-77-9 = 84163-13-3
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Methanol
  标题:Synthesis And Neuroleptic Activity Of 3-(1-Substituted-4-Piperidinyl)-1,2-Benzisoxazoles
  作者:Strupczewski,Joseph T.; Allen,Richard C.; Gardner,Beth Ann; Schmid,Blaine L.; Stache,Ulrich; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:1985 卷标:28(6) 页码:761-9

海关参考信息

• 2921199090-其他无环单胺
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• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
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