ChemicalBook CAS DataBase List ISOCAFFEINE

ISOCAFFEINE synthesis

14synthesis methods

Product Name:ISOCAFFEINE
CAS Number:519-32-4
Molecular formula:C8H10N4O2
Molecular Weight:194.19

64-18-6 Synthesis

64-18-6
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5-amino-1,3-dimethyl-6-(methylamino)-1,2,3,4-tetr ahydropyrimidine-2,4-dione

61541-46-6
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519-32-4
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$372.00/25mg

Yield: 0.5 g

Reaction Conditions:

for 3 h;Reflux;Inert atmosphere;

Steps:

11.e e) l,3,9-Trimethyl-lH-purine-2,6(3H,9H)-dione (10)
A mixture of 5-amino-l,3-dimethyl-6-methylamino-pyrimidine-2,4(lH,3H)-dione (9) (1.5 g) and formic acid (10 mL) was refluxed for 3 h under nitrogen atmosphere. An excess of formic acid was evaporated under reduce pressure. The residue was extracted with CH₂C1₂, washed with aq. Na₂C0₃, dried over Na₂S0₄ and evaporated to dryness. The residue was purified by column chromatography (eluent CH₂C1₂ : MeOH, 10: 1) to give the title compound (0.5 g) as a white solid. NMR (400 MHz, DMSO~d₆) δ (ppm): 3.22, 3.68 and 3.93 (all s, all 3H), 7.66 (s, 1 H). MS (EI) mlz: 195 |M+2]⁺

References:

LATVIAN INSTITUTE OF ORGANIC SYNTHESIS;ARSENJANS, Pavels;VASILJEVA, Jelena;DOMRACHEVA, llona;SHESTAKOVA, Irina;GULBE, Anita;KANEPE-LAPSA, Iveta;KAUSS, Valerjans;KALVINS, Ivars WO2016/159747, 2016, A1 Location in patent:Page/Page column 13; 14