Isocaffeine
CAS Registry Number®
519-32-4
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CAS Name
IsocaffeineMolecular Formula
C8H10N4O2Molecular Mass
194.19Cite this Page
Isocaffeine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=519-32-4 (retrieved ) (CAS RN: 519-32-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Compound Properties
Melting Point (1)
285-287 °C (sublm)
Source(s)
Other Names and Identifiers
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChIKey
InChIKey=LPHGQDQBBGAPDZ-UHFFFAOYSA-N
SMILES
CN1C2=C(C(=O)N(C)C1=O)N=CN2C
Canonical SMILES
O=C1C=2N=CN(C2N(C(=O)N1C)C)C
Other Names for this Substance
- 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
