Theobromine

Molecular structure via molpic based on CDK

Conformer []
Conformer structure via JSmol

Physical properties []
Molecular mass	180.16 g/mol [1]
Density	1.522 g/cu cm at 20 °C; relative density: 1.522 at 20 °C g/cm3 [1]
Appearance	Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water [1]
Taste	Bitter tasting alkaloid [1]
Melting point	675 ° [1]
Boiling point	Sublimes at 554-563 °F (NTP, 1992) [1]
Decomposition	Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx). [1]
Solubility	less than 1 mg/mL at 64 °F (NTP, 1992) [1]
Predicted LogP	-0.8 [1]

Structural Identifiers []
Molecular formula	C7H8N4O2 [1]
IUPAC name	3,7-dimethylpurine-2,6-dione [1]
SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C [1]
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) [1]
InChIKey	YAPQBXQYLJRXSA-UHFFFAOYSA-N [1]

Dosing []
Elimination half-life	6–8 hours

Theobromine

Theobromine (also known as 3,7-Dimethylxanthine, Diurobromine, Theosalvose, Santheose, Teobromin, Theostene, Thesodate, Thesal, 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione or Theobromin) is a substance of the xanthine class.

Chemistry