122776-40-3

Basic information

• Product Name: Benzoic acid 1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-purin-5-yl ester
• Synonyms: Benzoic acid 1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-purin-5-yl ester
• CAS NO: 122776-40-3
• Molecular Weight: 330.3
• Mol File: 122776-40-3.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: Benzoic acid 1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-purin-5-yl ester(CAS DataBase Reference)
• NIST Chemistry Reference: Benzoic acid 1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-purin-5-yl ester(122776-40-3)
• EPA Substance Registry System: Benzoic acid 1,3,7-trimethyl-2,6,8-trioxo-1,2,3,6,7,8-hexahydro-purin-5-yl ester(122776-40-3)

Safety Data

• Hazardous Substances Data: 122776-40-3(Hazardous Substances Data)

Upstream product

• 58-08-2 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione 
• 94-36-0 dibenzoyl peroxide 

Relevant articles and documents

ADDITION OF ELECTROPHILIC RADICALS TO CAFFEINE: SYNTHETIC ASPECTS AND INFLUENCE OF THE PEROXIDIC INITIATORS

Primary and secondary electrophilic radicals such as: .CHRCO2CH3 (R=H, CH3, CO2CH3) and tertiary .CCl3 radical were added directly at C-8 of, th model purine compound, caffeine to give the corresponding 8-substituted derivatives in fairly good yields.Unexpected reaction of caffeine with oxy radicals from the initiators (PhCO2., t-BuOO.) gave rise to C-5 substituted 1,3,7-trimethyl-5,7-dihydrouric acid derivatives (C-5-R=CCl3, CH3, C(CH3)2CO2CH3) and to the spirodihydantoin C-8 adduct derivative of caffeine 11.