CAS: 850140-72-6; (S,E)-N-(4-((3-Chloro-4-Fluorophenyl)Amino)-7-((Tetrahydrofuran-3-yl)Oxy)Quinazolin-6-yl)-4-(Dimethylamino)But-2-Enamide

• 英文名称(S,E)-N-(4-((3-Chloro-4-Fluorophenyl)Amino)-7-((Tetrahydrofuran-3-yl)Oxy)Quinazolin-6-yl)-4-(Dimethylamino)But-2-Enamide
• 中文名称阿法替尼
• IUPAC名称(S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
• 其它别名Afatinib; (2E)-N-[4-[(3-Chloro-4-Fluorophenyl)Amino]-7-[[(3S)-Tetrahydro-3-Furanyl]Oxy]-6-Quinazolinyl]-4-(Dimethylamino)-2-Butenamide; 4-[(3-Chloro-4-Fluorophenyl)Amino]-6-{[4-(N,N-Dimethylamino)-1-Oxo-2-Buten-1-Yl]Amino}-7-((S)-Tetrahydrofuran-3-Yloxy)-Quinazoline; 2-Butenamide, N-[4-[(3-Chloro-4-Fluorophenyl)Amino]-7-[[(3S)-Tetrahydro-3-Furanyl]Oxy]-6-Quinazolinyl]-4-(Dimethylamino)-, (2E)-; (S,E)-N-(4-((3-Chloro-4-Fluorophenyl)Amino)-7-((Tetrahydrofuran-3-yl)Oxy)Quinazolin-6-yl)-4-(Dime; Afatinib Api; Gilotrif(Afatinib)
• CAS编号850140-72-6
• MFCD编号:MFCD12407405
• EINECS号:810-720-4
• 分子式:C24H25ClFN5O3
• 分子量:485.94
• 产品CID: 1842334
• 同类组份化合物CAS850140-73-7 (dimaleate)850140-72-6 (free base)439081-18-2 (free base)
• 产品分类原料药 → 抗肿瘤药 → 替尼类抗肿瘤药

• 相似结构搜索
• InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
• InChI=1/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,1…
• 计算化学: 氢键受体数8.0氢键供体数2.0可旋转键数8.0

物理性质

• 熔点100 - 102 °C
• 沸点676.9±55.0 °C at 760 mmHg
• 闪点363.2±31.5 °C
• 密度1.4±0.1 g/cm3
• pKa:11.79±0.43(预测)
• PSA:88.61
• LogP:3.59
• 折射率1.668
• 蒸汽压0.0±2.1 mmHg at 25°C
• 溶解性Soluble In DMSO (Up To 25 mg/mL) Or In Ethanol (Up To 25 mg/mL).
• 外观形态淡黄色黄色粉末
• 储存条件-20°C
• 产品应用该化合物用于治疗已经获得含有白金但效果不佳的药物的转移式粘糊状NSCCL的病人.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS08;
  注释: Exclamation mark & Health hazard
• 危险类别急性毒性 类别4(经口)
  特定目标器官毒性-重复接触 类别2
  严重眼刺激 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
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H373 |长期或反复接触可能损害器官.
  H319 |造成严重眼刺激.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
• 防范说明P261-P280-P301+P310-P311
• 安全声明Limited research and data regarding toxic and therapeutic levels of afatinib are available. However, it has been reported to have a predictable and manageable profile in terms of side effects. | Some severe adverse reactions have been identified, including hepatic impairment, dermatology complications, and rarely lung and cardiac complications. Afatinib should be dose-adjusted in case of concomitant treatment with P-glycoprotein inducers or inhibitors.

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 Afatinib 主要起始原料 (S)-Diethyl 2-(4-(3-Chloro-4-Fluorophenylamino)-7-(Tetrahydrofuran-3-Yloxy)Quinazolin-6-Ylamino)-2-Oxoethylphosphonate And 2,2-Diethoxy-N,N-Dimethylethylamine
• 52334-92-6 + 618061-76-0 = 850140-72-6
  反应条件:1.1 Solvents: Tetrahydrofuran
  标题:Graphical Synthetic Routes Of Afatinib
  作者:Li,Qingqing; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2015 卷标:46(4) 页码:422-424]
  
  1451008-30-2 + 367-21-5 = 850140-72-6
  反应条件:1.1 Reagents: Triethylamine
  标题:Graphical Synthetic Routes Of Afatinib
  作者:Li,Qingqing; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2015 卷标:46(4) 页码:422-424]
  
  314771-76-1 + 848133-35-7 = 850140-72-6 + 945553-91-3
  反应条件:1.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Acetonitrile; 0 °C; 0 °C -> 28 °C; 2 H,28 °C; 28 °C -> 0 °C1.2 Solvents: Acetonitrile,N-Methyl-2-Pyrrolidone; 0 °C -> 28 °C; 2 H,28 °C; 28 °C -> 0 °C1.3 Reagents: Lithium Hydroxide Solvents: Water; 0 °C
  标题:Process For Preparation Of Afatinib Dimaleate And Its Intermediates
  参考文献:India]
  
  3616-56-6 + 618061-76-0 = 850140-72-6
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Water; 40 °C; 10 H,40 °C1.2 40 °C; 10 H,40 °C1.3 Reagents: Potassium Hydroxide,Hydrogen,Lithium Chloride Catalysts: Dimethylformamide; 1 H
  标题:Synthesis And Optimization Of Antitumor Agent Afatinib
  作者:Tu,Yuan-Biao; Et Al
  参考文献:Huaxue Shiji 日期:2016 卷标:38(8) 页码:795-799]
  
  1456696-14-2 + 367-21-5 = 850140-72-6
  反应条件:1.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene,Bop Reagent1.2 -
  标题:Graphical Synthetic Routes Of Afatinib
  作者:Li,Qingqing; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2015 卷标:46(4) 页码:422-424

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2903919090-氯苯
  2905122000-异丙醇
• 💡 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

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