84604-44-4

Basic information

• Product Name: methyl 2-[(3-methyl-1-oxobutyl)amino]benzoate
• Synonyms: methyl 2-[(3-methyl-1-oxobutyl)amino]benzoate;2-[(3-Methyl-1-oxobutyl)amino]benzoic acid methyl ester;Einecs 283-324-7
• CAS NO: 84604-44-4
• Molecular Formula: C₁₃H₁₇NO₃
• Molecular Weight: 235.27898
• EINECS: 283-324-7
• Mol File: 84604-44-4.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 400°C at 760 mmHg
• Flash Point: 195.7°C
• Appearance: /
• Density: 1.118g/cm³
• Vapor Pressure: 1.32E-06mmHg at 25°C
• Refractive Index: 1.541
• PKA: 14.51±0.70(Predicted)
• CAS DataBase Reference: methyl 2-[(3-methyl-1-oxobutyl)amino]benzoate(CAS DataBase Reference)
• NIST Chemistry Reference: methyl 2-[(3-methyl-1-oxobutyl)amino]benzoate(84604-44-4)
• EPA Substance Registry System: methyl 2-[(3-methyl-1-oxobutyl)amino]benzoate(84604-44-4)

Safety Data

• Hazardous Substances Data: 84604-44-4(Hazardous Substances Data)

Usage

InChI:InChI=1/C13H17NO3/c1-9(2)8-12(15)14-11-7-5-4-6-10(11)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)

Upstream product

• 134-20-3 2-carbomethoxyaniline 
• 108-12-3 isopentanoyl chloride 

Downstream Products

• 137782-14-0 [2-(1H-Imidazole-2-sulfinylmethyl)-phenyl]-(3-methyl-butyl)-amine 
• 137760-73-7 [2-(1H-Imidazol-2-ylsulfanylmethyl)-phenyl]-(3-methyl-butyl)-amine 
• 137782-22-0 [2-(3-Methyl-butylamino)-phenyl]-methanol 

Relevant articles and documents

Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors

The importance of internal hydrogen bonding in a series of benzothiadiazine and 1,4-benzothiazine NS5b inhibitors has been explored. Computational analysis has been used to compare the protonated vs. anionic forms of each series and we demonstrate that activity against HCV NS5b polymerase is best explained using the anionic forms. The syntheses and structure-activity relationships for a variety of new analogs are also discussed.