42993

Theobromine

analytical standard

• Synonym(s): 2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine
• Empirical Formula (Hill Notation): C₇H₈N₄O₂
• CAS Number: 83-67-0
• Molecular Weight: 180.16
• Beilstein/REAXYS Number: 16464
• EC Number: 201-494-2
• MDL number: MFCD00022830
• UNSPSC Code: 85151701
• PubChem Substance ID: 329756295
• NACRES: NA.24

Properties

• grade: analytical standard
• Quality Level: 100
• assay: ≥99.0% (HPLC)
• shelf life: limited shelf life, expiry date on the label
• technique(s): HPLC: suitable; gas chromatography (GC): suitable
• mp: 345-350 °C
• suitability: conforms to structure for Infrared spectrum
• application(s): cleaning products; cosmetics; flavors and fragrances; food and beverages; personal care
• format: neat
• SMILES string: [H]N1C(N(C)C2=C(N(C)C=N2)C1=O)=O
• 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

Description

General description

Theobromine is an active bronchodilator drug ingredient used in the treatment of acute and chronic asthma. It is a naturally present alkaloid in a wide variety of foods and beverages, such as coffee, cocoa, tea, yerba mate and energizing drinks.

Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Theobromine may be used as a reference standard for the determination of theobromine metabolites in human plasma and urine after consumption of soluble cocoa products with different methylxanthine contents by high-performance liquid chromatography and diode array detection (HPLC-DAD) method.

Biochem/physiol Actions

Phosphosdiesterase inhibitor; weak adenosine receptor antagonist; diuretic; smooth muscle relaxant.

Recommended products

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Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H302,H319
• pcodes: P264 - P280 - P301 + P312 - P305 + P351 + P338 - P337 + P313 - P501
• Hazard Classifications: Acute Tox. 4 Oral - Eye Irrit. 2
• Storage Class: 11 - Combustible Solids
• wgk_germany: WGK 1
• flash_point_f: Not applicable
• flash_point_c: Not applicable