Isocaffeine
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Isocaffeine
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CAS No:
519-32-4
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Formula:
C8H10N4O2
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Chemical Name:
Isocaffeine
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Synonyms:
1H-Purine-2,6-dione,3,9-dihydro-1,3,9-trimethyl-;Isocaffeine;3,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6-dione;1,3,9-Trimethylxanthine;9-Methyltheophylline;NSC 28332;1,3,9-Trimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione;1,3,9-Trimethyl-3,9-dihydro-1H-purine-2,6-dione;1,3,9-Trimethylpurine-2,6-dione;1,3,9-Trimethyl-1H-purine-2,6(3H,9H)-dione
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CAS No:
Characteristics
58.4
-0.13
1.5±0.1 g/cm3
285-287 °C (sublm)
416.8±37.0 °C at 760 mmHg
205.9±26.5 °C
1.679
H2O: >20mg/mL
room temp
Isocaffeine Use and Manufacturing
Isocaffeine is an impurity of Caffeine (C080100), a xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor.
Computed Properties
Molecular Weight:194.19
XLogP3:-0.1
Hydrogen Bond Acceptor Count:3
Exact Mass:194.08037557
Monoisotopic Mass:194.08037557
Topological Polar Surface Area:58.4
Heavy Atom Count:14
Complexity:293
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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