Caffeine → 8-(Fluoromethyl)-1,3,7-trimethylpurine-2,6-dione

HRID 2418890Notes

Reaction equation

HRID 2418890 reaction equation
Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=S(O)CF.[Zn]>CC(C)(C)OO.Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F.O>Cn1c(=O)c2c(nc(CF)n2C)n(C)c1=O

Participants

6

Reactant 2

HCID 2519CaffeineHCID 178527420HCID 178527420, compound

Product 1

HCID 3221288-(Fluoromethyl)-1,3,7-trimethylpurine-2,6-dioneYield 80%

Reagents, catalysts & solvents 3

HCID 6410tert-Butyl hydroperoxideReagentHCID 962WaterSolventHCID 9906OctafluorotolueneSolvent

Conditions

Temperature
50 °C

Sources & evidence

ORD record
ord-9cd2aa12f30544689cefbb9bb7b631bb
Source dataset
Minisci dataset from Roche

Reaction notes

Loading…