CAS Registry Number®
83-67-0
CAS Name
Theobromine
Molecular Formula
C7H8N4O2
Molecular Mass
180.16
Compound Properties
-
Melting Point (1)
357 °C
Source(s)
- (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)
Other Names and Identifiers
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey
InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES
CN1C2=C(C(=O)NC1=O)N(C)C=N2
Canonical SMILES
O=C1NC(=O)N(C=2N=CN(C12)C)C
Other Names for this Substance
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
- Theobromine
- 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
- 3,7-Dimethylxanthine
- SC 15090
- Teobromin
- Diurobromine
- Santheose
- Theosalvose
- Theostene
- Thesal
- 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
- NSC 5039
- 3,7-Dimethyl-3,7-dihydro-purine-2,6-dione
- 3,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- 3,7-Dimethylpurine-2,6-dione
- MeSH ID: D013805
