Product Name
1,7-Dimethylxanthine
Category
Heterocyclic Organic Compound
IUPAC Name
1,7-Dimethyl-3H-purine-2,6-dione
Molecular Formula
C7H8N4O2
Canonical SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChI Key
QUNWUDVFRNGTCO-UHFFFAOYSA-N
Melting Point
294-296 °C(lit.)
Monoisotopic Mass
180.06472551
Safety Description
22-24/25-45-36/37-16-7
Supplemental Hazard Statements
H302-H225-H301+H311+H331-H370
Symbol
GHS07,GHS02,GHS06,GHS08
Topological Polar Surface Area
67.2 Ų