CAS: 936563-96-1; (R)-1-(3-(4-Amino-3-(4-Phenoxyphenyl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-yl)Piperidin-1-yl)Prop-2-En-1-One

• 英文名称(R)-1-(3-(4-Amino-3-(4-Phenoxyphenyl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-yl)Piperidin-1-yl)Prop-2-En-1-One
• 中文名称依鲁替尼
• IUPAC名称(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
• 其它别名1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one
• CAS编号936563-96-1
• MFCD编号:MFCD20261150
• EINECS号:805-642-2
• FDA UNII编号:1X70OSD4VX
• 分子式:C25H24N6O2
• 分子量:440.5
• 产品CID: 1976408
• 同类组份化合物CAS936563-96-1
• 产品分类医药中间体 → 原料药中间体

• 相似结构搜索
• InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
• InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,1…
• 计算化学: 氢键受体数6.0氢键供体数1.0可旋转键数5.0

物理性质

• 熔点153-158°C
• 沸点715.0±60.0 °C at 760 mmHg
• 闪点386.2±32.9 °C
• 密度1.3±0.1 g/cm3
• pKa:4.09±0.30(预测)
• PSA:99.16
• LogP:2.92
• 折射率1.696
• 蒸汽压0.0±2.3 mmHg at 25°C
• 溶解性Soluble In DMSO ( Up To At Least 25 mg/mL)
• 外观形态白色或类白色固体
• 储存条件-20°C
• 产品应用该化合物用作CLUL.它代表一种新型的,有针对性的口服治疗选择,具有有利的安全性特征(最接近1或2级),与常规的化学化学反应相比,它往往具有1至2级的负面反应.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别急性毒性 类别4(经口)
  生殖毒性 类别1B
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  生殖毒性 类别2
  水生慢性毒性 类别1
  特定目标器官毒性-重复接触 类别2
  严重眼刺激 类别2A
  致癌性 类别2
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H360 |可能损害生育能力或胎儿.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H361fd |怀疑会影响生育能力. 怀疑对胎儿造成损害.
  H410 |对水生生物毒性极大并具有长期持续影响.
  H361d |怀疑对胎儿造成损害.
  H373 |长期或反复接触可能损害器官.
  H351 |怀疑致癌.
• 防范说明P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
• 安全声明H303 may be harmful by ingestion +h313 may be harmful by skin contact +h2413 may be harmful by inhalation

欧盟法规

上下游产品

合成工艺路线路线简述

• 1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Diisopropylethylamine Solvents: 2-Methyltetrahydrofuran; 1 H,-11 °C -> -13 °C; 10 Min,-12 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 25 °C; 25 °C -> 45 °C; 45 °C -> 50 °C; 0.5 H,50 °C
  标题:Process For Making Ibrutinib
  参考文献:World Intellectual Property Organization]
  
  143900-44-1 + 814-68-6 + 1065473-78-0 = 936563-96-1
  反应条件:1.1 Reagents: Triphenylphosphine Solvents: Tetrahydrofuran; 20 Min,Rt1.2 Reagents: Diisopropyl Azodicarboxylate; 10 - 15 °C; 2 H,10 - 15 °C; 15 °C -> 0 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; 4 H,Ph 1,0 °C -> 42 °C1.4 Reagents: Sodium Hydroxide Solvents: Water; Ph 10,42 °C1.5 Reagents: Diisopropylethylamine Solvents: Tetrahydrofuran,Water; 4 Min,Rt1.6 30 Min,< 5 °C; 5 °C -> Rt; 1 H,Rt
  标题:Synthetic Method Of Ibrutinib As Drug For Treating Recurrent Or Refractory Mantle Cell Lymphoma (Mcl)
  参考文献:China]
  
  1899029-02-7 = 936563-96-1
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane,Water; 10 Min,Rt1.2 Solvents: Methanol,Water; 10 Min,Rt
  标题:Preparation Of Pure Amorphous Ibrutinib
  参考文献:World Intellectual Property Organization]
  
  2012523-61-2 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Hydrogen,Water Catalysts: Palladium Solvents: Methanol; 12 H,Rt1.2 Reagents: Triethylamine Solvents: Dichloromethane; 3 H,Rt
  标题:Method For Preparing Ibrutinib Using Palladium Carbon
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; Rt -> 0 °C; 30 Min,0 °C; < 10 °C; 2 H,20 °C
  标题:Crystalline μ-Modification Of 1-[(3R)-3-[4-Amino-3-(4-Phenoxy-Phenyl)-1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl]-1-Piperidyl]-2-Propenyl-1-One,Method For Production Thereof And Pharmaceutical Composition Based Thereon
  参考文献:Russian Federation]
  
  1022150-12-4 + 625-36-5 = 936563-96-1
  反应条件:1.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: Acetonitrile; 1 H,-10 °C1.2 Solvents: Acetonitrile; 2 H,10 °C; 1 H,Heated
  标题:Method For Synthesizing High Purity Ibrutinib Using Acyl Halide Compound
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: 2,6-Di-Tert-Butyl-4-Methylphenol,Potassium Carbonate Solvents: Dichloromethane,Water; 20 - 30 °C; 0.5 H,30 °C; 0.5 H,20 - 30 °C
  标题:Process For Preparing Ibrutinib And Its Intermediates
  参考文献:World Intellectual Property Organization]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 2 H,5 °C1.2 Reagents: Citric Acid Solvents: Water; Ph 3 - 4
  标题:Preparation Of (R)-3-(4-Phenoxyphenyl)-1-(Piperidin-3-Yl)-1H-Pyrazolo[3,4-D]Pyrimidin-4-Amine As Ibrutinib Intermediate
  参考文献:China]
  
  1288338-96-4 = 936563-96-1
  反应条件:1.1 Reagents: Citric Acid,Sodium Hydroxide Solvents: Acetonitrile,Dichloromethane,Water; 30 Min,Rt1.2 Reagents: Sodium Bicarbonate; 30 Min,Rt
  标题:Synthesis Method Of Ibrutinib And Its Application As Small Molecule Btk Inhibitor For Treating Mantle Cell Lymphoma
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Triethylamine Solvents: Ethanol; < 10 Min,0 °C; 10 Min,0 °C
  标题:Preparation Of Ibrutinib Intermediate Compound
  参考文献:China]
  
  1022150-12-4 + 625-36-5 = 936563-96-1
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: Dichloromethane; 30 Min,0 °C; 10 Min,0 °C1.2 Reagents: Triethylamine Solvents: Ethanol; 0 °C -> Reflux; Reflux -> 5 °C; 2 H,0 - 5 °C
  标题:Preparation Of Ibrutinib
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: Ethanol,Ethyl Acetate,Water; 2 H,Ph 8,0 °C
  标题:Green Preparation Of Acrylamide Drug
  参考文献:China]
  
  1642601-01-1 + 330786-24-8 = 936563-96-1
  反应条件:1.1 Catalysts: 2-[(Diphenylphosphinyl)Methyl]Phenol Solvents: Toluene; Rt -> Reflux
  标题:Preparation Of Ibutinib
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: 2-Methyltetrahydrofuran,Water; Rt -> -5 °C; 1 H,0 °C
  标题:Process For The Preparation Of Ibrutinib
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dichloromethane; Rt -> 0 °C1.2 Solvents: Dichloromethane; 0 °C; Rt
  标题:Method For Synthesizing Ibrutinib Using Nano Magnetic Material Supported Triphenylphosphine
  参考文献:China]
  
  2012523-61-2 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium,Water Solvents: Methanol; 12 H,Rt1.2 Reagents: Triethylamine Solvents: Dichloromethane; 3 H,Rt1.3 Reagents: Citric Acid Solvents: Water
  标题:Green Preparation Of Ibrutinib
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: 2-Methyltetrahydrofuran; Rt -> -5 °C; 1 H,0 °C
  标题:Preparation Of Ibrutinib
  参考文献:China]
  
  1022150-12-4 + 625-36-5 = 936563-96-1
  反应条件:1.1 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 0.5 H,Cooled; 15 Min,Cooled1.2 Reagents: Sodium Hydroxide Solvents: Acetone; 0.5 H,Rt
  标题:Process For Preparation Of Ibrutinib Intermediates
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Sodium Hydroxide,Diisopropylethylamine Solvents: Dichloromethane; -5 °C; 3 H,Rt
  标题:Method For Preparing And Purifying Ibrutinib
  参考文献:China]
  
  1022150-12-4 + 814-68-6 = 936563-96-1
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dichloromethane; -2 - 10 °C; -2 - 10 °C1.2 Reagents: Water
  标题:A Process For Preparing Ibrutinib And Its Intermediates
  参考文献:China

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2912110000-甲醛
  2912120000-乙醛
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管