CAS: 918504-65-1; N-(3-(5-(4-Chlorophenyl)-1H-Pyrrolo[2,3-B]Pyridine-3-Carbonyl)-2,4-Difluorophenyl)Propane-1-Sulfonamide

• 英文名称N-(3-(5-(4-Chlorophenyl)-1H-Pyrrolo[2,3-B]Pyridine-3-Carbonyl)-2,4-Difluorophenyl)Propane-1-Sulfonamide
• 中文名称维罗非尼
• IUPAC名称N-(3-(5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide
• CAS编号918504-65-1
• MFCD编号:MFCD18074504
• EINECS号:850-250-7
• 分子式:C23H18ClF2N3O3S分子量:489.93
• 产品CID: 1956670
• 同类组份化合物CAS918505-61-0 (analog)918504-65-1
• 产品分类原料药 → 抗肿瘤药 → 激素类抗肿瘤药

• 相似结构搜索
• InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
• InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
• 计算化学: 氢键受体数7.0氢键供体数2.0可旋转键数7.0

物理性质

• 熔点260-262 °C
• 沸点711.4±70.0 °C at 760 mmHg
• 闪点384.0±35.7 °C
• 密度1.5±0.1 g/cm3
• pKa:6.26±0.10(预测)
• PSA:100.3
• LogP:4.26
• 折射率1.653
• 蒸汽压0.0±2.3 mmHg at 25°C
• 溶解性Soluble In DMSO (Up To 100 mg/mL)
• 外观形态白色或类白色白色粉末
• 储存条件-20°C
• 产品应用该化合物是B-RAF V600 E变异体的选择性抑制剂,在带有LOX,COLO829和A375肿瘤基因移植的鼠标模型中,它已证明能有效延长存活期.

MSDS等安全信息

• GHS象形图
• GHS符号GHS09;
  注释: Environment
• 危险类别水生慢性毒性 类别1
• 警示词Warning(警告)
• 危险描述H410 |对水生生物毒性极大并具有长期持续影响.
• 防范说明P273-P391-P501
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

上下游产品

合成工艺路线路线简述

• 1262985-23-8 = 918504-65-1
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol,Dimethylformamide; 18 H,25 °C -> 55 °C1.2 Solvents: Methanol; 30 Min,45 - 55 °C; 55 °C -> 25 °C; Overnight,4 °C
  标题:Solid State Forms Of Vemurafenib Hydrochloride And Preparation
  参考文献:World Intellectual Property Organization]
  
  918516-27-5 + 1186194-32-0 = 918504-65-1
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: 1,2-Dichloroethane; 10 Min,0 °C; 30 Min,Cooled1.2 Solvents: 1,2-Dichloroethane; 40 Min,Cooled; Overnight,0 - 20 °C
  标题:Preparation Of Crystalline Forms Of Vemurafenib
  参考文献:World Intellectual Property Organization]
  
  1679-18-1 + 918504-27-5 = 918504-65-1
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Dichlorobis(Triphenylphosphine)Palladium Solvents: Dimethylformamide; 20 - 25 °C; 10 - 20 Min,25 - 30 °C; 30 °C -> 105 °C; 6 H,95 - 105 °C
  标题:Substantially Pure Vemurafenib
  参考文献:India]
  
  1679-18-1 + 918504-27-5 = 918504-65-1
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Dimethylformamide; 10 - 20 Min,25 - 30 °C; 6 H,30 °C -> 105 °C
  标题:Substantially Pure Vemurafenib And Its Salts
  参考文献:World Intellectual Property Organization]
  
  1782069-68-4 + 10147-36-1 = 918504-65-1
  反应条件:1.1 Reagents: Pyridine Solvents: Tetrahydrofuran; 10 - 15 Min,25 - 35 °C; 8 H,25 - 35 °C
  标题:A Novel Process For Preparing Vemurafenib
  参考文献:India]
  
  1227958-55-5 = 918504-65-1
  反应条件:1.1 Reagents: 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone Solvents: 1,4-Dioxane,Water; 3 H,Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water; 20 - 30 Min,Rt; 10 Min,Rt
  标题:Novel Processes For The Preparation Of Vemurafenib
  参考文献:World Intellectual Property Organization]
  
  = 918504-65-1 [标题:Reaction Conditions
  标题:Preparation Of Conjugate Compounds For The Degradation Of Raf
  参考文献:World Intellectual Property Organization]
  
  1262985-23-8 = 918504-65-1
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol; 20 - 25 °C; 25 °C -> 55 °C; 10 - 20 H,50 - 55 °C
  标题:Process For Preparation Of N-[3-[[5-(4-Chlorophenyl)-1H-Pyrrolo[2,3-B]Pyridin-3-Yl]Carbonyl]-2,4-Difluorophenyl]-1-Propanesulfonamide
  参考文献:United States]
  
  1227958-55-5 = 918504-65-1
  反应条件:1.1 Reagents: 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone Solvents: 1,4-Dioxane,Water; Rt; 10 Min,100 °C1.2 Reagents: Sodium Bicarbonate Solvents: Water
  标题:Rapid,Microwave-Assisted Organic Synthesis Of Selective V600Ebraf Inhibitors For Preclinical Cancer Research
  作者:Buck,Jason R.; Saleh,Sam; Imam Uddin,Md.; Manning,H. Charles
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(32) 页码:4161-4165]
  
  4637-24-5 + 2396525-97-4 + 4251-65-4 = 918504-65-1
  反应条件:1.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene Solvents: 1,2-Dichloroethane; 5 H,71 - 73 °C; 73 °C -> 30 °C1.2 5 H,90 - 95 °C; 95 °C -> 30 °C1.3 Reagents: Ammonia Solvents: Methanol; 4 H,50 - 55 °C
  标题:Simple Preparing Method Of Vemurafenib Or Analogue Thereof
  参考文献:China]
  
  918516-27-5 + 1186194-32-0 = 918504-65-1
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: Dichloromethane; 30 Min,0 - 5 °C1.2 2 H
  标题:A Process For Preparation Of Amorphous Vemurafenib
  参考文献:India]
  
  1262985-23-8 = 918504-65-1
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol,Tetrahydrofuran; 24 H,28 - 35 °C
  标题:Process For Preparation Of Diprotected Pyrrolo[2,3-B]Pyridine Intermediates Useful In Industrial Scale Production Of Biologically Active Compounds
  参考文献:United States]
  
  918516-27-5 + 1103234-56-5 = 918504-65-1
  反应条件:1.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Dichloromethane; 30 Min,Rt; 2 H,Rt1.2 Reagents: Aluminum Chloride Solvents: Dichloromethane; 3 H,Rt
  标题:Method For Preparation Of N-{3-[5-(4-Chlorophenyl)-1H-Pyrrolo[2,3-B]Pyridine-3-Carbonyl]-2,4-Difluorophenyl} Propane-1-Sulfonamide
  参考文献:World Intellectual Property Organization]
  
  918516-27-5 + 1103234-56-5 = 918504-65-1
  反应条件:1.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Dichloromethane; 1 H,20 - 25 °C; 3 H,20 - 25 °C1.2 Reagents: Aluminum Chloride Solvents: Dichloromethane; 30 Min,0 - 5 °C; 5 °C -> 20 °C1.3 Reagents: Pyridine Solvents: Dichloromethane; 3 H,20 - 25 °C1.4 Reagents: Water; 0 °C
  标题:An Improved Process For The Preparation Of Vemurafenib
  参考文献:India]
  
  918516-27-5 + 1103234-56-5 = 918504-65-1
  反应条件:1.1 Catalysts: Aluminum Chloride Solvents: Dichloromethane; 0 - 5 °C1.2 Reagents: Oxalyl Chloride Solvents: Dichloromethane; Rt; 2 H,Rt1.3 5 H,Rt1.4 Reagents: Water; 1 H,Rt
  标题:New Processes For The Preparation Of Vemurafenib
  参考文献:World Intellectual Property Organization]
  
  = 918504-65-1
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol,Dimethylacetamide; 25 - 30 °C; 30 °C -> 55 °C; 4 H,55 °C; 55 °C -> 30 °C1.2 Solvents: Methanol; 25 - 30 °C; 3 H,25 - 30 °C
  标题:Improved Process For The Preparation Of Propane-1-Sulfonic Acid {3-[5-(4-Chlorophenyl)-1H-Pyrrolo[2,3-B]Pyridine-3-Carbonyl]-2,4-Difluoro-Phenyl}-Amide
  参考文献:India]
  
  = 918504-65-1
  反应条件:1.1 Reagents: Ammonia Solvents: Methanol,Dimethylacetamide; 30 °C -> 55 °C; 24 H,50 - 55 °C
  标题:A Process For The Preparation Of Vemurafenib
  参考文献:India]
  
  918516-27-5 + 1186194-32-0 = 918504-65-1
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: Dichloromethane; 0 °C; 10 Min,3 °C1.2 Solvents: Dichloromethane; 25 Min,0 °C -> 5 °C; 0 °C -> 25 °C; 3 H,25 °C
  标题:Process For The Preparation Of Vemurafenib And Its Intermediates
  参考文献:India]
  
  = 918504-65-1 [标题:Reaction Conditions
  标题:Simultaneously Improving The Physicochemical And Pharmacokinetic Properties Of Vemurafenib Through Cocrystallization Strategy
  作者:Huang,Guan-Lan; Yang,Ling; Ren,Bo-Ying; Lv,Xin-Yue; Song,Ling-Yi; Et Al
  参考文献:Journal Of Drug Delivery Science And Technology 日期:2022 卷标:70

海关参考信息

• 2903919090-氯苯
  2912110000-甲醛
  2912210000-苯甲醛
  2933310010-吡啶
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• 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