Theobromine
Molecular structure via molpic
Conformer structure via 3Dmol.js
Molecular formula	C7H8N4O2[1]
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]
Predicted LogP	-0.8[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]
Chirality	achiral[2]

Identifiers []
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

See also

• Stimulant
• Substituted xanthines
• Anodyne

External links

• Theobromine (Wikipedia)
• Theobromine (Wikidata)
• Theobromine (DrugBank)
• Theobromine (PubChem)
• Theobromine (ChEMBL)
• Theobromine (ChEBI)
• Theobromine (Common Chemistry)
• Theobromine (HMDB)
• Theobromine (KEGG)
• Theobromine (UNII)
• Theobromine (EPA DSSTox)