CAS: 870281-86-0; (S)-2-(1-Aminopropyl)-5-Fluoro-3-Phenylquinazolin-4(3H)-One

• 英文名称(S)-2-(1-Aminopropyl)-5-Fluoro-3-Phenylquinazolin-4(3H)-One
• 中文名称2-[(1S)-1-氨基丙基]-5-氟-3-苯基-4(3H)-喹唑啉酮
• IUPAC名称(S)-2-(1-aminopropyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
• 其它别名2-[(1S)-1-氨基丙基]-5-氟-3-苯基-4(3H)喹唑啉; (S)-2-(1-((9H-Purin-6-Yl-2,8-D2)Amino)Propyl)-5-Fluoro-3-Phenylquinazolin-4(3H)-One
• CAS编号870281-86-0
• MFCD编号:MFCD22124614
• FDA UNII编号:GQE9N2A6LJ
• 分子式:C17H16FN3O
• 分子量:297.33
• 产品CID: 1874840
• 产品分类有机原料→分子砌块→芳杂环类化合物→喹唑啉类化合物

• 相似结构搜索
• InChIKey: BNMGOWXQUZHWIO-ZDUSSCGKSA-N
• InChI=1S/C17H16FN3O/c1-2-13(19)16-20-14-10-6-9-12(18)15(14)17(22)21(16)11-7-4-3-5-8-11/h3-10,13H,2,19H2,1H3/t13-/m0/s1…
• 计算化学: 氢键受体数4.0氢键供体数1可旋转键数3

物理性质

• 沸点455.3±55.0°C at 760 mmHg
• 闪点229.1±31.5°C
• 密度1.3±0.1 g/cm3
• pKa:8.23±0.29(预测)
• PSA:60.91
• LogP:2.9346
• 折射率1.630
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性Chloroform (Slightly), DMSO (Slightly), Ethanol (Sparingly)
• 外观形态类白色固体
• 储存条件在惰性气体(氮气或氩气)下 2–8 °C
• 产品应用该化合物用于合成制作异狄拉里西布的试剂/反应剂,使用HMDS/I2-催化环凝聚和BOC去保护一种(氨基丁基里氨基氨基)苯甲胺,作为关键措施.

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H315-H319-H335
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

上下游产品

合成工艺路线路线简述

• 合成目标产物 (S)-2-(1-Aminopropyl)-5-Fluoro-3-Phenylquinazolin-4(3H)-One 主要起始原料 (S)-Tert-Butyl (1-(5-Fluoro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-yl)Propyl)Carbamate
• 870281-83-7 + 34306-42-8 = 870281-86-0
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Dimethylformamide; Rt; 1.5 H,Reflux; Reflux -> Rt1.2 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C; 2 H,Rt2.1 Reagents: Zinc Solvents: Acetic Acid; 5 H,Rt2.2 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt; 2 H,Rt
  标题:Study On Synthesis Of Antitumor Drug Idelalisib
  作者:Zhang,Bao-Yin; Et Al
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2016 卷标:26(3) 页码:182-184]
  
  385-02-4 = 870281-86-0
  反应条件:1.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Dichloromethane; 30 Min,Rt; 2 H,Rt1.2 Reagents: Sodium Bicarbonate Solvents: 1,4-Dioxane,Water; 6 °C -> 24 °C; 30 Min,24 °C1.3 Reagents: Water2.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 5 H,85 °C2.2 Reagents: Triethylamine Solvents: Dichloromethane; 10 °C; 3 H,Rt3.1 Reagents: Acetic Acid,Zinc; 35 °C; 3 H,Rt4.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt; 1 H,Rt
  标题:Synthesis And Evaluation Of A Novel Heterocyclic Compound Against Pediatric Hepatoblastoma Cells
  作者:Cai,Duo-Te; Et Al
  参考文献:Latin American Journal Of Pharmacy 日期:2017 卷标:36(10) 页码:2022-2027]
  
  50424-88-9 = 870281-86-0
  反应条件:1.1 Reagents: Sodium Bicarbonate Solvents: 1,4-Dioxane,Water; 6 °C -> 24 °C; 30 Min,24 °C1.2 Reagents: Water2.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 5 H,85 °C2.2 Reagents: Triethylamine Solvents: Dichloromethane; 10 °C; 3 H,Rt3.1 Reagents: Acetic Acid,Zinc; 35 °C; 3 H,Rt4.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt; 1 H,Rt
  标题:Synthesis And Evaluation Of A Novel Heterocyclic Compound Against Pediatric Hepatoblastoma Cells
  作者:Cai,Duo-Te; Et Al
  参考文献:Latin American Journal Of Pharmacy 日期:2017 卷标:36(10) 页码:2022-2027]
  
  385-02-4 = 870281-86-0
  反应条件:1.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Dichloromethane; 30 Min,Rt; 2 H,Rt2.1 Reagents: Sodium Bicarbonate Solvents: 1,4-Dioxane,Water; 6 °C -> 24 °C; 30 Min,24 °C2.2 Reagents: Water3.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide; 5 H,85 °C3.2 Reagents: Triethylamine Solvents: Dichloromethane; 10 °C; 3 H,Rt4.1 Reagents: Acetic Acid,Zinc; 35 °C; 3 H,Rt5.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt; 1 H,Rt
  标题:Synthesis And Evaluation Of A Novel Heterocyclic Compound Against Pediatric Hepatoblastoma Cells
  作者:Cai,Duo-Te; Et Al
  参考文献:Latin American Journal Of Pharmacy 日期:2017 卷标:36(10) 页码:2022-2027]
  
  1684449-73-7 = 870281-86-0
  反应条件:1.1 Reagents: Hexamethyldisilazane Catalysts: Iodine Solvents: Dichloromethane; 1 H,Rt; 9 H,Rt1.2 Reagents: Sodium Sulfite Solvents: Water; 0 °C; 50 Min,25 °C
  标题:A Novel Method Of Preparing (S)-5-Fluoro-3-Phenyl-2-[1-(9H-Purin-6-Ylamino)Propyl]-3H-Quinazolin-4-One
  作者:Liu,Jian; Et Al
  参考文献:Organic Preparations And Procedures International 日期:2016 卷标:48(4) 页码:337-341]
  
  870281-84-8 = 870281-86-0
  反应条件:1.1 Reagents: Zinc Solvents: Acetic Acid; 5 H,Rt1.2 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt; 2 H,Rt
  标题:Study On Synthesis Of Antitumor Drug Idelalisib
  作者:Zhang,Bao-Yin; Et Al
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2016 卷标:26(3) 页码:182-184]
  
  434-76-4 + 34306-42-8 = 870281-86-0
  反应条件:1.1 Reagents: Pyridine,Diphenyl Phosphite; 2 H,40 °C1.2 16 H,50 °C2.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 3 H,Rt
  标题:Discovery Of A Phosphoinositide 3-Kinase (Pi3K) β/δ Inhibitor For The Treatment Of Phosphatase And Tensin Homolog (Pten) Deficient Tumors: Building Pi3Kβ Potency In A Pi3Kδ-Selective Template By Targeting Nonconserved Asp856
  作者:Perreault,Stephane; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2017 卷标:60(4) 页码:1555-1567]
  
  385-02-4 = 870281-86-0
  反应条件:1.1 Reagents: Oxalyl Chloride Solvents: Dimethylformamide,Dichloromethane; 2 H,Rt1.2 Reagents: Sodium Carbonate Solvents: 1,4-Dioxane,Water; 6 °C; > 25 °C; 30 Min,Rt2.1 Reagents: Thionyl Chloride Solvents: Dimethylformamide; Rt; 1.5 H,Reflux; Reflux -> Rt2.2 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C; 2 H,Rt3.1 Reagents: Zinc Solvents: Acetic Acid; 5 H,Rt3.2 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; Rt; 2 H,Rt
  标题:Study On Synthesis Of Antitumor Drug Idelalisib
  作者:Zhang,Bao-Yin; Et Al
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2016 卷标:26(3) 页码:182-184]
  
  870281-83-7 = 870281-86-0
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; Overnight,5 Bar,Rt2.1 Reagents: Isobutyl Chloroformate Solvents: Tetrahydrofuran,N-Methyl-2-Pyrrolidone; -15 °C; 2 H,-10 °C2.2 0.5 H,-10 °C; Overnight,60 °C3.1 Reagents: Hexamethyldisilazane Catalysts: Iodine Solvents: Dichloromethane; 1 H,Rt; 9 H,Rt3.2 Reagents: Sodium Sulfite Solvents: Water; 0 °C; 50 Min,25 °C
  标题:A Novel Method Of Preparing (S)-5-Fluoro-3-Phenyl-2-[1-(9H-Purin-6-Ylamino)Propyl]-3H-Quinazolin-4-One
  作者:Liu,Jian; Et Al
  参考文献:Organic Preparations And Procedures International 日期:2016 卷标:48(4) 页码:337-341

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