CAS: 94347-11-2; 4-Benzyl 1-(Tert-Butyl) L-Aspartate

• 英文名称4-Benzyl 1-(Tert-Butyl) L-Aspartate
• 中文名称4-苄基1-(叔丁基)L-天门冬氨酸
• IUPAC名称4-benzyl 1-(tert-butyl) L-aspartate
• 其它别名L-Aspartic Acid Beta-Benzyl Alpha-T-Butyl-Diester Hydrochloride; L-Aspartic Acid Beta-Benzyl Ester Alpha-T-Butyl Ester Hydrochloride; H-Asp(Obzl)-Otbu Hcl; L-Aspartic Acid B-Benzyl A-T-Butyl-Diester Hydrochloride; (S)-4-Benzyl 1-Tert-Butyl 2-Aminosuccinate Hydrochloride; L-Aspartic Acid Beta-Benzyl Ester Alfa-T-Butyl Ester Hcl; L-Asp(Obzl)-Otbu·hcl; H-Asp(Obzl)-Otbu
• CAS编号94347-11-2
• MFCD编号:MFCD25973858
• 分子式:C15H21NO4分子量:279.34
• 产品CID: 1993590
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: YSDLFDMXCRFHTQ-YDALLXLXSA-N
• InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)12(16)9-13(17)19-10-11-7-5-4-6-8-11/h4-8,12H,9-10,16H2,1-3H3/t12-/m0/s1
• 计算化学: 氢键受体数5.0氢键供体数1.0可旋转键数5.0

物理性质

• 熔点109-119°
• 沸点381.3±32.0 °C at 760 mmHg
• 密度1.122±0.06 g/cm3(预测)
• pKa:5.82±0.33(预测)
• PSA:78.62
• LogP:1.7889
• 外观形态白色至类白色固体
• 储存条件2-8°C, protect from light

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H315-H319-H335
• 防范说明P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

上下游产品

合成工艺路线路线简述

• 168261-64-1 = 94347-11-2
  反应条件:1.1 Reagents: Tetrabutylammonium Fluoride Solvents: Tetrahydrofuran; Rt -> 0 °C; 0 °C; 30 Min,0 °C; 3.5 H,Rt
  标题:The In Vitro Transport Of Model Thiodipeptide Prodrugs Designed To Target The Intestinal Oligopeptide Transporter,Pept1
  作者:Foley,David; Pieri,Myrtani; Pettecrew,Rachel; Price,Richard; Miles,Stephen; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2009 卷标:7(18) 页码:3652-3656]
  
  2177-63-1 = 94347-11-2
  反应条件:1.1 Reagents: Perchloric Acid Solvents: Tert-Butyl Acetate,Water; 18 H,Rt
  标题:Contrast Agents Endowed With High Relaxivity
  参考文献:World Intellectual Property Organization]
  
  2177-63-1 = 94347-11-2
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: 1,4-Dioxane
  标题:Stereoselective Synthesis Of 2,3-Diamino Acids. 2,3-Diamino-4-Phenylbutanoic Acid
  作者:Dunn,Peter J.; Haener,Robert; Rapoport,Henry
  参考文献:Journal Of Organic Chemistry 日期:1990 卷标:55(17) 页码:5017-25]
  
  2177-63-1 = 94347-11-2
  反应条件:1.1 Reagents: Perchloric Acid Solvents: Tert-Butyl Acetate,Water; Rt; 36 H,Rt
  标题:Synthesis Of Bifunctional Chelating Agents Based On Mono And Diphosphonic Derivatives Of Diethylenetriaminepentaacetic Acid
  作者:Giovenzana,Giovanni B.; Guanci,Claudia; Demattio,Silvia; Lattuada,Luciano; Vincenzi,Veronica
  参考文献:Tetrahedron 日期:2014 卷标:70(32) 页码:4809-4813]
  
  168261-64-1 = 94347-11-2
  反应条件:1.1 Reagents: Piperidine Solvents: Dichloromethane; 1 H,0 °C
  标题:Preparation Of 2-Arylsulfonamido-N-Arylacetamide Derivatives,Including Amino Acid Sulfonamides,As Stat3 Inhibitors For The Treatment Of Cancer
  参考文献:World Intellectual Property Organization]
  
  2177-63-1 = 94347-11-2
  反应条件:1.1 Reagents: Perchloric Acid Solvents: Water; 15 H,Rt
  标题:The Synthesis Of An Edta-Like Chelating Peptidomimetic Building Block Suitable For Solid-Phase Peptide Synthesis
  作者:Spengler,Jan; Barker,Michael; Schelhorn,Constanze; Garcia,Jesus; Macias,Maria J.; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2017 卷标:53(17) 页码:2634-2636]
  
  = 94347-11-2 [标题:Reaction Conditions
  标题:Derivative Of Aspartic Acid And Use Thereof In Treatment Of Metabolic Diseases Such As Hepatic Fibrosis And Non-Alcoholic Hepatitis
  参考文献:World Intellectual Property Organization]
  
  = 94347-11-2 [标题:Reaction Conditions
  标题:Preparation Of Macrocyclic Peptides As Proteasome Inhibitors
  参考文献:World Intellectual Property Organization]
  
  168261-64-1 = 94347-11-2
  反应条件:1.1 Reagents: Tetrabutylammonium Fluoride Solvents: Tetrahydrofuran; 6 H
  标题:Targeting Ketone Drugs Towards Transport By The Intestinal Peptide Transporter,Pept1
  作者:Foley,David; Bailey,Patrick; Pieri,Myrtani; Meredith,David
  参考文献:Organic & Biomolecular Chemistry 日期:2009 卷标:7(6) 页码:1064-1067]
  
  2177-63-1 = 94347-11-2
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: 1,4-Dioxane; 20 H
  标题:Design,Synthesis,And Bioactivity Of Novel Inhibitors Of E. Coli Aspartate Transcarbamoylase
  作者:Eldo,Joby; Heng,Sabrina; Kantrowitz,Evan R.
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2007 卷标:17(7) 页码:2086-2090]
  
  168261-64-1 = 94347-11-2
  反应条件:1.1 Reagents: Piperidine Solvents: Dichloromethane; 1 H,0 °C
  标题:Linker Variation And Structure-Activity Relationship Analysis Of Carboxylic Acid-Based Small Molecule Stat3 Inhibitors
  作者:Lopez-Tapia,Francisco; Brotherton-Pleiss,Christine; Yue,Peibin; Murakami,Heide; Costa Araujo,Ana Carolina; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2018 卷标:9(3) 页码:250-255]
  
  = 94347-11-2 [标题:Reaction Conditions
  标题:Preparation Of Neoseptins: Amino Acid Amide Based Small Molecule Adjuvants
  参考文献:World Intellectual Property Organization]
  
  = 94347-11-2 [标题:Reaction Conditions
  标题:The In Vitro Transport Of Model Thiodipeptide Prodrugs Designed To Target The Intestinal Oligopeptide Transporter,Pept1. [erratum To Document Cited In Ca151:484682]
  作者:Foley,David; Pieri,Myrtani; Pettecrew,Rachel; Price,Richard; Miles,Steven; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2009 卷标:7(24) 页码:5275-5276]
  
  = 94347-11-2 [标题:Reaction Conditions
  标题:Novel Ester Linked Glycosyl Amino Acids: Convenient Building Blocks For The Synthesis Of Glycopeptide Libraries
  作者:Tennant-Eyles,Richard J.; Fairbanks,Antony J.
  参考文献:Tetrahedron: Asymmetry 日期:1999 卷标:10(2) 页码:391-401]
  
  = 94347-11-2 [标题:Reaction Conditions
  标题:Synthesis Of Phosphonoacetylaspartate Derivatives,Potential Inhibitors Of Atcase
  作者:Ben-Bari,Mohamed; Dewynter,Georges; Aymard,Christian; Jei,Taib; Montero,Jean-Louis
  参考文献:Phosphorus 日期:1995 卷标:105(1-4) 页码:129-44

海关参考信息

• 2902300000-甲苯
  2905122000-异丙醇
  2905143000-叔丁醇
  2905399002-1,4-丁二醇
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