CAS: 95932-39-1; 4-Aminophenyl Tert-Butyl Carbonate

该化合物是有机合成和制药应用中广泛使用的一种受保护的活性衍生物,其主要优势在于碳酸叔丁酯(Boc)组,该组是探雷功能的强大保护组,能够在分子的其他地点有选择地作出反应.Boc组在多种条件下保持稳定,但在温酸条件下可以轻易去除,在多步骤合成物中提供极好的控制.该化合物在浸泡化学和为药物开发准备中间体方面特别宝贵,而准确的防雷和防雷至关重要.其高纯度和稳定性使得它成为研究和工业应用的可靠选择.

英文名称4-Aminophenyl Tert-Butyl Carbonate
中文名称卡博替尼杂质4
IUPAC名称4-aminophenyl tert-butyl carbonate
其它别名Carbonic Acid 4-Aminophenyl Ester Tert-Butyl Ester; 4-Aminophenyl Tert-Butyl Carbonate; 4-Aminophenyl Tert-Butyl Carbonate (Cabozantinib Impurity）; Carbonic Acid, 4-Aminophenyl 1,1-Dimethylethyl Ester
CAS编号95932-39-1
MFCD编号:MFCD18089381
分子式:C11H15NO3分子量:209.24
产品CID: 2014526
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: CDNPVHFIIFBSNH-UHFFFAOYSA-N
InChI=1S/C11H15NO3/c1-11(2,3)15-10(13)14-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3
计算化学: 氢键受体数4.0氢键供体数1.0可旋转键数4.0

物理性质

熔点113-114 °C(溶剂: ethyl ether (60-29-7); hexane (110-54-3))
沸点327.5±34.0 °C(预测)
密度1.129±0.06 g/cm3(预测)
pKa:4.04±0.10(预测)
PSA:61.55
LogP:3.1639

MSDS等安全信息

上下游产品

tert-butyl dicarbonatedi-tert-butyl dicarbonate 4-amino-phenol 1-(tert-butoxy)-2-(tert-butoxy)carbonyl-1,2-dihydroisoquinoline tert-Butyl 4-nitrophenyl carbonatephenyl ester tert-butyl estercarbonic acid (RS)-4-(2,4-dibromobutyryl)aminophenyl ester tert-butyl ester carbonic acid (RS)-4-(3-bromo-2-oxopyrrolidin-1-yl)phenyl ester tert-butyl ester 4-thia-1-aza-bicyclo[4.2.0]°Ct-2-ene-2-carboxylic acid benzhydryl ester(6R,7R)-7-tert-Butoxycarbonylamino-3-[1-(4-tert-butoxycarbonyloxy-phenyl)-2-oxo-pyrrolidin-(3E)-ylidenemethyl]-5,8-dioxo-5λ4-thia-1-aza-bicyclo[4.2.0]°Ct-2-ene-2-carboxylic acid benzhydryl ester (6R,7R)-7-tert-Butoxycarbonylamino-3-[1-(4-tert-butoxycarbonyloxy-phenyl)-2-oxo-pyrrolidin-(3E)-ylidenemethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]°Ct-2-ene-2-carboxylic acid benzhydryl ester

合成工艺路线路线简述

合成目标产物 Cabozantinib Impurity 4 主要起始原料 T -Butyl-P-Nitrophenyl Carbonate
24424-99-5 = 95932-39-1 + 95932-40-4
反应条件:1.1 Solvents: Benzene; 8 H,Reflux
标题:A Novel Tert-Butoxycarbonylation Reagent: 1-Tert-Butoxy-2-Tert-Butoxycarbonyl-1,2-Dihydroisoquinoline (Bbdi)
作者:Saito,Yukako; Ouchi,Hidekazu; Takahata,Hiroki
参考文献:Tetrahedron 日期:2006 卷标:62(50) 页码:11599-11607]

24424-99-5 = 95932-39-1 + 95932-40-4
反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Dichloromethane,Water
标题:Phase Transfer Catalysis In The Tert-Butyloxycarbonylation Of Alcohols,Phenols,Enols,And Thiols With Di-Tert-Butyl Dicarbonate
作者:Houlihan,F.; Bouchard,F.; Frechet,J. M. J.; Willson,C. G.
参考文献:Canadian Journal Of Chemistry 日期:1985 卷标:63(1) 页码:153-62]

404586-94-3 = 95932-39-1
反应条件:1.1 Solvents: Benzene; Reflux
标题:2(1H)-Isoquinolinecarboxylic Acid,1-(1,1-Dimethylethoxy)-1,1-Dimethylethyl Ester
作者:Saito,Yukako; Takahata,Hiroki
参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2009 卷标:1 页码:1-2]

404586-94-3 = 95932-39-1
反应条件:1.1 Solvents: Benzene
标题:1-Tert-Butoxy-2-Tert-Butoxycarbonyl-1,2-Dihydroisoquinoline: A Novel And Chemoselective Tert-Butoxycarbonylation Reagent
作者:Ouchi,Hidekazu; Saito,Yukako; Yamamoto,Yutaka; Takahata,Hiroki
参考文献:Organic Letters 日期:2002 卷标:4(4) 页码:585-587]

24424-99-5 = 95932-39-1
反应条件:1.1 Reagents: 4-(Dimethylamino)Pyridine Solvents: Dichloromethane; 10 H,Rt1.2 Reagents: Water; Rt1.3 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethyl Acetate; 1 D,Rt
标题:Preparation Of Tricyclic Compounds As Parp Inhibitors
参考文献:World Intellectual Property Organization]

404586-94-3 = 95932-39-1
反应条件:1.1 Solvents: Benzene; Reflux
标题:2(1H)-Isoquinolinecarboxylic Acid,1-(1,1-Dimethylethoxy)-1,1-Dimethylethyl Ester
作者:Saito,Yukako; Takahata,Hiroki
参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2007]

= 95932-39-1 [标题:Reaction Conditions
标题:Preparation Of Cephalosporin Derivatives For Use As Antibacterial Agents
参考文献:European Patent Organization

📜二碳酸二叔丁酯置于10Percent-Palladium 4-二甲氨基吡啶,氢气体系中,用二氯甲烷,乙酸乙酯作为反应溶剂,化学反应 34.0H,反应生成卡博替尼杂质4
参考文献:Novel Tricyclic Derivative Or Pharmaceutically Acceptable Salts Thereof,Preparation Method Thereof,And Pharmaceutical Composition Containing The Same
标题:Novel Tricyclic Derivative Or Pharmaceutically Acceptable Salts Thereof,Preparation Method Thereof,And Pharmaceutical Composition Containing The Same
摘要:本发明涉及一种新型三环衍生物,具有高效的抑制聚(Adp-核糖)聚合酶(parp)或其药用可接受盐的活性,以及其制备方法和含有该衍生物的药物组合物.本发明的三环衍生物通过抑制聚(Adp-核糖)聚合酶的活性,对于预防或治疗由过度parp活性引起的疾病特别有效,包括神经病痛,神经退行性疾病,心血管疾病,糖尿病肾病,炎症性疾病,骨质疏松症和癌症.