Theobromine (Standard)

CAT: 0804-HY-N0138R-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-N0138R-01Size:10 mg

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Description

Theobromine (Standard) is the analytical standard of Theobromine. This product is intended for research and analytical applications. Theobromine is a methylxanthine found in cacao beans which can inhibit adenosine receptor A1 (AR1) signaling.

CAS Number

83-67-0

Product Name Alternative

3,7-Dimethylxanthine (Standard)

UNSPSC

12352005

Hazard Statement

H302-H351

Target

Adenosine Receptor; Endogenous Metabolite; Reference Standards

Type

Reference Standards

Related Pathways

GPCR/G Protein; Metabolic Enzyme/Protease; Others

Field of Research

Neurological Disease

Assay Protocol

https://www.medchemexpress.com/theobromine-standard.html

Smiles

O=C(N1)N(C)C2=C(N(C)C=N2)C1=O

Molecular Formula

C7H8N4O2

Molecular Weight

180.16

Precautions

P264-P270-P280-P330-P405-P501

References & Citations

[1]Mitani T, et al. Theobromine suppresses adipogenesis through enhancement of CCAAT-enhancer-binding protein β degradation by adenosine receptor A1.|[2]Martín-Peláez S, et al. Effect of cocoa's theobromine on intestinal microbiota of rats. Mol Nutr Food Res. 2017 Oct;61 (10) .

Shipping Conditions

Room temperature

Scientific Category

Reference Standards

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

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Theobromine (Standard)

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