512180-63-1

Basic information

• Product Name: 2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID
• Synonyms: 2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID;[4-[(TERT-BUTOXYCARBONYL)AMINO]-2-NITROPHENYL]ACETIC ACID
• CAS NO: 512180-63-1
• Molecular Formula: C₁₃H₁₆N₂O₆
• Molecular Weight: 296.28
• EINECS: 604-604-1
• Mol File: 512180-63-1.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 403.5 °C at 760 mmHg
• Flash Point: 197.8 °C
• Appearance: /
• Density: 1.36 g/cm³
• Vapor Pressure: 3.11E-07mmHg at 25°C
• Refractive Index: 1.593
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID(512180-63-1)
• EPA Substance Registry System: 2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID(512180-63-1)

Safety Data

• Hazardous Substances Data: 512180-63-1(Hazardous Substances Data)

Usage

Uses

2-(4-(tert-Butoxycarbonylamino)-2-nitrophenyl)acetic acid is used as a reactant in the preparation and design of influenza endonuclease inhibitors based on pharmacophore.

InChI:InChI=1/C13H16N2O6/c1-13(2,3)21-12(18)14-9-5-4-8(6-11(16)17)10(7-9)15(19)20/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)

Upstream product

• 332370-72-6 N-(tert-butoxycarbonyl)-4-fluoro-3-nitroaniline 
• 364-76-1 4-Fluoro-3-nitroaniline 
• 24424-99-5 di-tert-butyl dicarbonate 
• 512180-64-2 1,3-dimethyl 2-[4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl]propanedioate 

Downstream Products

• 512180-95-9 benzoic acid [6-tert-butoxycarbonylamino-1-(2,2-dimethyl-propionyloxy)-2-oxo-1,2-dihydro-indol-3-ylidene]-phenyl-methyl ester 

Relevant articles and documents

Applications of parallel synthesis to lead optimization

Parallel synthesis of focused compound libraries for hit confirmation and lead optimization are certainly important drivers for shortening the lead discovery phase in the pharmaceutical and crop protection industries. In this article we show with permission of Roche and Syngenta three real case studies where Polyphor synthesized focused libraries for lead validation and optimization using high-throughput parallel synthesis and purification techniques. The three examples differ significantly in the synthetic strategies which were employed as well as in the chemical complexity of the final products. A multigeneration approach towards insecticidal triazines, the application of a sequential three-component reaction towards insecticidal and fungicidal thiazoles and finally a multistep synthesis approach of advanced building blocks followed by a two-step final derivatization towards novel antiviral N-hydroxy-indolin-2-ones are presented. In all cases 100-200 analogues were synthesized using parallel synthesis in solution followed by purification of the final products by parallel flash or high-throughput (unattended) HPLC (coupled to MS) within four months. Promising biological results were obtained in all three cases.