CAS Registry Number®
1076-22-8
CAS Name
3-Methylxanthine
Molecular Formula
C6H6N4O2
Molecular Mass
166.14
Compound Properties
-
Melting Point (1)
>300 °C
Source(s)
- (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)
Other Names and Identifiers
InChI
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES
CN1C2=C(C(=O)NC1=O)NC=N2
Canonical SMILES
O=C1NC(=O)N(C=2N=CNC12)C
Other Names for this Substance
- 1H-Purine-2,6-dione, 3,9-dihydro-3-methyl-
- Xanthine, 3-methyl-
- 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
- 3,9-Dihydro-3-methyl-1H-purine-2,6-dione
- 3-Methylxanthine
