CAS: 956104-40-8; 4-(7-(6-Cyano-5-(Trifluoromethyl)Pyridin-3-yl)-8-Oxo-6-Thioxo-5,7-Diazaspiro[3.4]Octan-5-yl)-2-Fluoro-N-Methylbenzamide

• 英文名称4-(7-(6-Cyano-5-(Trifluoromethyl)Pyridin-3-yl)-8-Oxo-6-Thioxo-5,7-Diazaspiro[3.4]Octan-5-yl)-2-Fluoro-N-Methylbenzamide
• 中文名称阿帕他胺
• IUPAC名称4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl)-2-fluoro-N-methylbenzamide
• CAS编号956104-40-8
• MFCD编号:MFCD22380626
• EINECS号:807-449-9
• FDA UNII编号:4T36H88UA7
• 分子式:C21H15F4N5O2S
• 分子量:477.43
• 产品CID: 2009448
• 同类组份化合物CAS1505451-73-9 (ethanol)956104-40-8 (free base)1505451-74-0 (hydrate)1505451-77-3 (DMSO)2376466-25-8 (acetate)
• 产品分类生物化工 → 抑制剂 → 内分泌及激素(Endocrinology & Hormones)

• 相似结构搜索
• InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N
• InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2…
• 计算化学: 氢键受体数9.0氢键供体数1.0可旋转键数3.0

物理性质

• 密度1.6±0.1 g/cm3
• pKa:13.83±0.46(预测)
• PSA:121.42
• LogP:1.3
• 折射率1.659
• 溶解性≥23.85 mg/mL In DMSO; Insoluble In H2O; ≥7.33 mg/mL In Etoh
• 外观形态白色至类白色固体
• 储存条件储存在 -20°C
• 产品应用该化合物用于治疗前列腺癌的第二代抗体,是IC50值为16纳米M.BINDS和ROGEN受体的对异体受体,从而抑制核转移,DNA捆绑和转录活化.ARN-509在非转移性,抗切除性前列状态癌症中具有治疗用途.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08;
  注释: Health hazard
• 危险类别生殖毒性 类别1B
  特定目标器官毒性-重复接触 类别1
  水生慢性毒性 类别2
  急性毒性 类别4(经口)
  特定目标器官毒性-重复接触 类别2
  皮肤致敏 类别1
  水生慢性毒性 类别1
  生殖毒性 类别1A
  生殖毒性 类别2
• 警示词Danger(危险)
• 危险描述H360FD |可能损害生育能力. 可能对胎儿造成损害.
  H372 |长期或反复接触损害器官.
  H411 |对水生生物有毒并具有长期持续影响.
  H360 |可能损害生育能力或胎儿.
  H302 |吞咽有害.
  H373 |长期或反复接触可能损害器官.
  H317 |可能引起皮肤过敏反应.
  H410 |对水生生物毒性极大并具有长期持续影响.
  H361 |怀疑对生育能力或胎儿造成损害.
• 防范说明P280-P305+P351+P338
• UN编号2811

欧盟法规

上下游产品

合成工艺路线路线简述

• 951753-87-0 + 2227589-23-1 = 956104-40-8
  反应条件:1.1 Solvents: Dimethyl Sulfoxide,Isopropyl Acetate; Rt -> 75 °C; 6 H,75 °C
  标题:Green Preparation Of Apalutamide
  参考文献:China]
  
  1950587-19-5 = 956104-40-8
  反应条件:1.1 Solvents: Ethanol,Water; Rt -> 30 °C; 6 H,30 °C
  标题:Method For Preparing Apalutamide
  参考文献:World Intellectual Property Organization]
  
  2415016-05-4 + 749927-69-3 = 956104-40-8
  反应条件:1.1 Reagents: N,N,N′,N′-Tetramethylethylenediamine,Potassium Carbonate Catalysts: Cuprous Iodide Solvents: Dimethylformamide; 6 H,110 °C; 110 °C -> Rt1.2 Reagents: Ammonia Solvents: Water; 0.5 H,Rt
  标题:Preparation Of Thiodiazaspiro Compound And Its Intermediates
  参考文献:China]
  
  915087-26-2 + 951753-87-0 = 956104-40-8
  反应条件:1.1 Solvents: Dimethylformamide; 20 H,80 °C1.2 Reagents: Hydrochloric Acid Solvents: Methanol,Water; 2 H
  标题:Preparation Of Hydantoins As Androgen Receptor Modulators For The Treatment Of Prostate Cancer And Other Androgen Receptor-Associated Diseases.
  参考文献:World Intellectual Property Organization]
  
  573762-62-6 + 102368-13-8 + 2227589-23-1 = 956104-40-8
  反应条件:1.1 Solvents: Toluene; 9 - 11 H,90 - 100 °C; 100 °C -> 5 °C; 1 H,5 °C
  标题:Preparation Of Apalutamide And An Amorphous Solid Dispersion Containing It
  参考文献:World Intellectual Property Organization]
  
  1950587-19-5 = 956104-40-8
  反应条件:1.1 Solvents: Tetrahydrofuran,Water; 5 - 15 °C; 16 H,50 °C
  标题:Method For Synthesizing Apalutamide As Non-Steroidal Androgen Receptor Inhibitor And Intermediate With High Yield
  参考文献:China]
  
  1950587-20-8 + 96989-50-3 = 956104-40-8
  反应条件:1.1 Reagents: Diisopropylethylamine Solvents: Toluene; Rt -> 100 °C; 2 H,100 °C; 2 H,95 - 105 °C
  标题:Preparation Of Thiodiazepine Spirochetes And Their Intermediates
  参考文献:China]
  
  1950587-20-8 + 102368-13-8 = 956104-40-8
  反应条件:1.1 Catalysts: 4-(Dimethylamino)Pyridine Solvents: Dimethylacetamide; 2 H,Rt -> 90 °C
  标题:Process For The Preparation Of Apalutamide
  参考文献:World Intellectual Property Organization]
  
  749927-69-3 + 2754275-71-1 = 956104-40-8
  反应条件:1.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 2 H,25 °C1.2 Reagents: Sodium Hydride Solvents: Dimethylformamide; 25 °C; 30 Min,0 °C1.3 Solvents: Dimethylformamide; 0 - 5 °C; 5 °C -> Rt; 5 H,Rt
  标题:Green Preparation Of Apalutamide Intermediate Compound
  参考文献:China]
  
  1950587-19-5 = 956104-40-8
  反应条件:1.1 Solvents: Methanol; 24 H,-10 °C1.2 Reagents: Sulfuric Acid Solvents: Dichloromethane,Water; Ph 3 - 4
  标题:Preparation Of Amorphous Apalutamide
  参考文献:China]
  
  2415016-05-4 + 749927-69-3 = 956104-40-8
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Dimethylformamide; 0 - 5 °C; 0.5 H,0 - 5 °C; 5 °C -> Rt; 6 H,Rt
  标题:Green Efficient Preparation Of Apalutamide
  参考文献:China]
  
  = 956104-40-8
  反应条件:1.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 24 H,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; Ph 8 - 9,Rt
  标题:Method And Intermediate For Synthesizing Apalutamide And Intermediate
  参考文献:China]
  
  1950587-19-5 = 956104-40-8
  反应条件:1.1 Solvents: Water; 1 H,20 - 30 °C
  标题:Preparation Of Apalutamide And Apalutamide Intermediate
  参考文献:China]
  
  1950587-19-5 = 956104-40-8
  反应条件:1.1 Solvents: Water; Rt; 1 H,20 - 30 °C
  标题:Method For Preparing Apalutamide Intermediate And Apalutamide With High Yield
  参考文献:China]
  
  951753-87-0 + 2522932-00-7 = 956104-40-8
  反应条件:1.1 Solvents: Dimethyl Sulfoxide,Isopropyl Acetate; Rt -> 90 °C; 24 H,90 °C
  标题:Preparation Of Benzamide Compound And Its Application In Preparation Of Androgen Receptor Inhibitor (Apalutamide)
  参考文献:China]
  
  951753-87-0 + 2227589-23-1 = 956104-40-8
  反应条件:1.1 Solvents: Toluene; Rt -> 110 °C; 6 H,105 - 110 °C
  标题:Preparation Of Diaryl Thiohydantoin Compound Apalutamide
  参考文献:China]
  
  1950587-19-5 = 956104-40-8
  反应条件:1.1 Solvents: Tetrahydrofuran,Water; 10 Min,0 - 4 °C; 0 - 2 °C; 2 H,0 °C1.2 Reagents: Hydrochloric Acid Solvents: Isopropanol
  标题:Improved Process For Preparation Of Apalutamide
  参考文献:World Intellectual Property Organization]
  
  915087-26-2 + 2422147-84-8 = 956104-40-8
  反应条件:1.1 Reagents: Monopotassium Phosphate Solvents: Chlorobenzene,Water; Rt -> Reflux; 4 H,Reflux; Reflux -> 80 °C1.2 Solvents: Dimethylformamide; 36 H,80 °C
  标题:Pyridylthiourea Derivatives And Preparation Method And Application Thereof In Preparing Apalutamide
  参考文献:China]
  
  1005-56-7 + 1950587-20-8 = 956104-40-8
  反应条件:1.1 Catalysts: 4-(Dimethylamino)Pyridine Solvents: Ethyl Acetate; 24 - 30 °C; 1 H,24 - 30 °C1.2 Reagents: Triethylamine; 5 H,30 °C -> 60 °C; 60 °C -> 10 °C1.3 Reagents: Hydrochloric Acid Solvents: Isopropanol,Water; 0 - 10 °C; 20 Min
  标题:Green Preparation Of Apalutamide
  参考文献:China

海关参考信息

• 2912110000-甲醛
  2912120000-乙醛
  2912210000-苯甲醛
  2921211000-乙二胺
• 💡 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