306937-20-2

Basic information

• Product Name: Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)
• Synonyms: 5-Bromo-2-[(tert-butoxycarbonyl)amino]benzoic acid, 4-Bromo-2-carboxyaniline, N-BOC protected, 5-Bromoanthranilic acid, N-BOC protected;Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI);N-Boc-5-bromoanthranilic acid;2-Amino-5-bromobenzoic acid, N-BOC protected
• CAS NO: 306937-20-2
• Molecular Formula: C₁₂H₁₄BrNO₄
• Molecular Weight: 316.14786
• Product Categories: N-BOC
• Mol File: 306937-20-2.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 367.1°C at 760 mmHg
• Flash Point: 175.8°C
• Appearance: /
• Density: 1.526g/cm³
• Vapor Pressure: 4.91E-06mmHg at 25°C
• Refractive Index: 1.598
• Storage Temp.: 2-8°C
• PKA: 3.31±0.36(Predicted)
• CAS DataBase Reference: Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)(306937-20-2)
• EPA Substance Registry System: Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI)(306937-20-2)

Safety Data

• Hazardous Substances Data: 306937-20-2(Hazardous Substances Data)

Usage

General Description

Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI) is a chemical compound with the molecular formula C13H17BrN2O4. It is a derivative of benzoic acid, which is commonly used as a food preservative. The presence of a bromo group and a dimethylethoxy carbonyl amino group in this compound makes it potentially useful in pharmaceutical research, particularly in the development of new drugs. Its unique chemical structure may also make it useful in organic synthesis and chemical reactions. Further research and testing are required to fully understand its potential applications in various industries.

InChI:InChI=1/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)

Upstream product

• 24424-99-5 di-tert-butyl dicarbonate 
• 5794-88-7 5-Bromo-2-aminobenzoic acid 
• 118-92-3 anthranilic acid 

Downstream Products

• 945893-19-6 tert-butyl-4-bromo-2-({4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-2-yl)ethyl]phenyl}carbamoyl)phenylcarbamate 
• 945893-20-9 2-amino-5-bromo-N-(4-{2-[6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-2-yl]ethyl}-phenyl)benzamide 

Relevant articles and documents

Discovery of the first Mycobacterium tuberculosis MabA (FabG1) inhibitors through a fragment-based screening

Mycobacterium tuberculosis (M.tb), the etiologic agent of tuberculosis, remains the leading cause of death from a single infectious agent worldwide. The emergence of drug-resistant M.tb strains stresses the need for drugs acting on new targets. Mycolic acids are very long chain fatty acids playing an essential role in the architecture and permeability of the mycobacterial cell wall. Their biosynthesis involves two fatty acid synthase (FAS) systems. Among the four enzymes (MabA, HadAB/BC, InhA and KasA/B) of the FAS-II cycle, MabA (FabG1) remains the only one for which specific inhibitors have not been reported yet. The development of a new LC-MS/MS based enzymatic assay allowed the screening of a 1280 fragment-library and led to the discovery of the first small molecules that inhibit MabA activity. A fragment from the anthranilic acid series was optimized into more potent inhibitors and their binding to MabA was confirmed by 19F ligand-observed NMR experiments.