Theobromine

Catalog Number	ACM83670
CAS Number	83-67-0
Structure
Synonyms	3,7-Dimethyl-xanthin
IUPAC Name	3,7-Dimethylpurine-2,6-dione
Molecular Weight	180.16
Molecular Formula	C7H8N4O2
Canonical SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C
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)
InChI Key	YAPQBXQYLJRXSA-UHFFFAOYSA-N
Boiling Point	312.97 °C
Melting Point	345-350 °C
Flash Point	290-295 °C
Purity	98%
Density	1.50 g/cm³
Solubility	Slightly soluble in water
Appearance	White solid
Storage	Inert atmosphere, room temperature
Complexity	267
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
EC Number	201-494-2
Exact Mass	180.06472551
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
MDL Number	MFCD00022830
Monoisotopic Mass	180.06472551
PhysicalState	Solid
Rotatable Bond Count	0
Topological Polar Surface Area	67.2 Ų

Custom Q&A

What is the molecular formula of theobromine?

The molecular formula of theobromine is C7H8N4O2.

What is the molecular weight of theobromine?

The molecular weight of theobromine is 180.16 g/mol.

What is the IUPAC name of theobromine?

The IUPAC name of theobromine is 3,7-dimethylpurine-2,6-dione.

What is the InChIKey of theobromine?

The InChIKey of theobromine is YAPQBXQYLJRXSA-UHFFFAOYSA-N.

What is the chemical structure of theobromine?

The chemical structure of theobromine is CN1C=NC2=C1C(=O)NC(=O)N2C.

What are some synonyms for theobromine?

Some synonyms for theobromine include 3,7-Dimethylxanthine and Diurobromine.

What is the role of theobromine as described in the reference?

Theobromine is described as an adenosine receptor antagonist, a vasodilator, diuretic, and heart stimulator.

What is the pH of a saturated solution of theobromine in water?

The pH of a saturated solution of theobromine in water is 5.5-7.

What is the primary source of theobromine?

The primary source of theobromine is Theobroma cacao (cacao bean) and other plants.

What are some potential uses of theobromine according to its description?

Some potential uses of theobromine include as a bronchodilator, vasodilator, and diuretic, with weaker activity compared to theophylline.

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