Isocaffeine

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Names

[ CAS No. ]:
519-32-4

[ Name ]:
Isocaffeine

[Synonym ]:
1,3,9-Trimethylxanthine
MFCD00022834
Isocaffeine
1,3,9-Trimethyl-3,9-dihydro-1H-purine-2,6-dione
1,3,9-trimethyl-3,9-dihydro-purine-2,6-dione
1,9-Trimethylxanthine
1,3,9-Trimethyl-3,9-dihydro-purin-2,6-dion
EINECS 208-267-7
2,6-Dihydroxy-1,3,9-trimethylpurine
1H-Purine-2,6-dione, 3,9-dihydro-1,3,9-trimethyl-
ISOCAFFIENE

Chemical & Physical Properties

[ Density]:
1.5±0.1 g/cm3

[ Boiling Point ]:
416.8±37.0 °C at 760 mmHg

[ Melting Point ]:
288-290ºC (dec.)

[ Molecular Formula ]:
C₈H₁₀N₄O₂

[ Molecular Weight ]:
194.191

[ Flash Point ]:
205.9±26.5 °C

[ Exact Mass ]:
194.080383

[ PSA ]:
61.82000

[ LogP ]:
-0.13

[ Vapour Pressure ]:
0.0±1.0 mmHg at 25°C

[ Index of Refraction ]:
1.679

[ Storage condition ]:
Room temp

[ Water Solubility ]:
H2O: >20mg/mL

Safety Information

[ Personal Protective Equipment ]:
Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter

[ Hazard Codes ]:
Xi

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Articles

Inhibition of inositol trisphosphate-induced calcium release by caffeine is prevented by ATP.

Biochem. J. 300 , 81-84, (1994)

We have investigated the effect of various methylxanthines on the basal and InsP3-stimulated unidirectional 45Ca2+ efflux from permeabilized A7r5 cells under different experimental conditions. We repo...

Determination of caffeine and its metabolites in urine by high-performance liquid chromatography and capillary electrophoresis.

Scand. J. Clin. Lab. Invest. 54 , 305-315, (1994)

Caffeine (CA) and its 14 main metabolites were determined in urine by reversed-phase high-performance liquid chromatography (RP-HPLC) and capillary electrophoresis (CE). After addition of 1,3,9-trimet...

Computational study of the binding modes of caffeine to the adenosine A2A receptor.

J. Phys. Chem. B 115(47) , 13880-90, (2011)

Using the recently solved crystal structure of the human adenosine A(2A) receptor, we applied MM/PBSA to compare the binding modes of caffeine with those of the high-affinity selective antagonist ZM24...

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