| Identification | Back Directory | [Name]
2-methoxy-1,7,9-trimethylpurine-6,8-dione | [CAS]
51168-26-4 | [Synonyms]
Caffeine Impurity 7
Caffeine Impurity 7 (Methylliberine)
2-methoxy-1,7,9-trimethylpurine-6,8-dione
1H-Purine-6,8-dione, 7,9-dihydro-2-methoxy-1,7,9-trimethyl- | [Molecular Formula]
C9H12N4O3 | [MDL Number]
MFCD33402068 | [MOL File]
51168-26-4.mol | [Molecular Weight]
224.22 |
| Chemical Properties | Back Directory | [Melting point ]
186-197 °C(Solv: ethanol (64-17-5)) | [Boiling point ]
283.5±50.0 °C(Predicted) | [density ]
1.44±0.1 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,2-8°C | [solubility ]
Ethanol: Sparingly soluble: 1-10 mg/ml | [form ]
Solid | [pka]
2.04±0.20(Predicted) | [color ]
White to off-white | [InChI]
InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3 | [InChIKey]
ZVQXCXPGLSBNCX-UHFFFAOYSA-N | [SMILES]
N1(C)C2=C(N=C(OC)N(C)C2=O)N(C)C1=O |
| Hazard Information | Back Directory | [Uses]
Methylliberine is an alkaloid metabolite of Caffeine (C080100), a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, where it acts as a natural pesticide that paralyzes and kills certain insects feeding on the plants. In humans, caffeine acts as a central nervous system stimulant, temporarily warding off drowsiness and restoring alertness. Caffeine is a cardiac and respiratory stimulant; diuretic. Caffeine is toxic at sufficiently high doses. | [References]
[1] JOSEF PETERMANN Hans W Thomas W Baumann. A new tetramethyluric acid from Coffea leberica and c. dewevrei[J]. Phytochemistry, 1977, 16 5: Pages 620-621. DOI: 10.1016/0031-9422(77)80039-3 |
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