Theobromine

CAT: 0013-GTR19176152-01Size: 500 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0013-GTR19176152-01Size:500 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

Description

Theobromine (3,7-Dimethylxanthine) is a xanthine alkaloid with bronchodilator and vasodilator properties. It is widely used in research applications, including in vitro studies of phosphodiesterase inhibition and in vivo models investigating cardiovascular and respiratory physiology.

CAS Number

83-67-0

Product Name Alternative

EndogenousMetabolite, Inhibitor, inhibit, PDE, AdenosineReceptor, Adenosine Receptor, Adenosine receptor, 3,7-Dimethylxanthine, 3, 7-Dimethylxanthine, Endogenous Metabolite, P1 receptor, Theobromine

Field of Research

Metabolism Research, Neuroscience, Pharmacology & Drug Discovery

Purity

99.63% (May vary between batches)

Solubility

DMSO:0.45 mg/mL (2.5 mM)

Smiles

CN1C2=C (C (=O) NC1=O) N (C) C=N2

Molecular Formula

C7H8N4O2

Molecular Weight

180.16

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Theobromine

Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as a bronchodilator agent, a vasodilator agent, an adenosine receptor antagonist, a mouse metabolite, a plant metabolite, a food component and a human blood serum metabolite.

CAS Number	83-67-0
PubChem CID	5429
IUPAC Name	3,7-dimethylpurine-2,6-dione
Molecular Formula	C7H8N4O2
Molecular Weight	180.16
XLogP	-0.8
Topological Polar Surface Area	67.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	267

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)

InChIKey

YAPQBXQYLJRXSA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 83-67-0

CID: 5429

Formula: C7H8N4O2

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	-0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	180.06472551
Monoisotopic Mass	180.06472551
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TB0421	Theobromine
T09510-01	Theobromine 99%
HY-N0138R-01	Theobromine (Standard)

Theobromine

Chemical Information

Alternative Products

Popular Products