WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 318855

CAS#: 83-67-0

Description: Theobromine, also known as xantheose, is a bitter alkaloid of the cacao plant. It is found in chocolate, as well as in a number of other foods, including the leaves of the tea plant, and the kola (or cola) nut. It is classified as a xanthine alkaloid, which also include the similar compounds theophylline and caffeine. The compounds differ in their degree of methylation. In modern medicine, theobromine is used as a vasodilator (a blood vessel widener), a diuretic (urination aid), and heart stimulant. Theobromine increases urine production. Because of this diuretic effect, and its ability to dilate blood vessels, theobromine has been used to treat high blood pressure.

Chemical Structure

CAS# 83-67-0

Theoretical Analysis

MedKoo Cat#: 318855
Name: Theobromine
CAS#: 83-67-0
Chemical Formula: C7H8N4O2
Exact Mass: 180.06
Molecular Weight: 180.167
Elemental Analysis: C, 46.67; H, 4.48; N, 31.10; O, 17.76

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Synonym: Diurobromine; Teobromin; Santheose; Theosalvose; Theostene; Thesodate; Thesal; Theobromine; xantheose

IUPAC/Chemical Name: 3,7-dimethyl-1H-purine-2,6-dione


InChi Code: 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)

SMILES Code: O=C(N1)N(C)C2=C(N(C)C=N2)C1=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

Product Data:

Preparing Stock Solutions

The following data is based on the product molecular weight 180.167000000000000000000000000000 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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1: Berends LM, van der Velpen V, Cassidy A. Flavan-3-ols, theobromine, and the effects of cocoa and chocolate on cardiometabolic risk factors. Curr Opin Lipidol. 2015 Feb;26(1):10-9. doi: 10.1097/MOL.0000000000000144. Review. PubMed PMID: 25551798. 2: Smit HJ. Theobromine and the pharmacology of cocoa. Handb Exp Pharmacol. 2011;(200):201-34. doi: 10.1007/978-3-642-13443-2_7. Review. PubMed PMID: 20859797. 3: Eteng MU, Eyong EU, Akpanyung EO, Agiang MA, Aremu CY. Recent advances in caffeine and theobromine toxicities: a review. Plant Foods Hum Nutr. 1997;51(3):231-43. Review. PubMed PMID: 9629863. 4: Theobromine. IARC Monogr Eval Carcinog Risks Hum. 1991;51:421-41. Review. PubMed PMID: 2033793. 5: Stavric B. Methylxanthines: toxicity to humans. 3. Theobromine, paraxanthine and the combined effects of methylxanthines. Food Chem Toxicol. 1988 Aug;26(8):725-33. Review. PubMed PMID: 3058562. 6: Timson J. Theobromine and theophylline. Mutat Res. 1975;32(2):169-78. Review. PubMed PMID: 765793.