42993

Theobromine

analytical standard

• Sinónimos: 2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine
• Fórmula empírica (notación de Hill): C₇H₈N₄O₂
• Número CAS: 83-67-0
• Peso molecular: 180.16
• UNSPSC Code: 85151701
• NACRES: NA.24
• PubChem Substance ID: 329756295
• EC Number: 201-494-2
• Beilstein/REAXYS Number: 16464
• MDL number: MFCD00022830

Propiedades

• grade: analytical standard
• Quality Segment: 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

Descripción

General description

Theobromine is an active bronchodilator drug ingredient used in the treatment of acute and chronic asthma.[1] 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

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.

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

Biochem/physiol Actions

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

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

Información de seguridad

• 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
• Clase de almacenamiento: 11 - Combustible Solids
• wgk: WGK 1
• flash_point_f: Not applicable
• flash_point_c: Not applicable