theobromine


3,7-dimethylpurine-2,6-dione; 3,7-dimethylxanthine; theobromine
Links:📖 PubMed,
📖Org. Chem., v. Richter, 1. Vol (Theobromine); p. 588, 589, 590
MeSH:Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator Agents
CAS:[83-67-0]
Formula:C7H8N4O2; 180.17 g/mol
InChiKey:YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES:Cn1cnc2N(C)C(=O)NC(=O)c12
Molecular structure of theobromine
Density:1.500 g/mL
Molar volume:120.1 mL/mol
Melting point:348 °C
Log10 partition octanol / water:-0.78
1g dissolves in:
3,125.00g diethyl ether;    3,278.69g water;    4,761.90g tetrachloromethane;    12,500.00g trichloroethene

Isomers

1,7-dimethylxanthine
Molecular structure of 1,7-dimethylxanthine
1,9-dimethylxanthine
Molecular structure of 1,9-dimethylxanthine
3-(2-methyl-4-nitro-1H-imidazol-1-yl)propionitrile
Molecular structure of 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propionitrile
theobromine
Molecular structure of theobromine
theophylline
Molecular structure of theophylline