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42993

Supelco

Theobromine

analytical standard

Synonyme(s) :

2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine

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About This Item

Formule empirique (notation de Hill):
C7H8N4O2
Numéro CAS:
83-67-0
Poids moléculaire :
180.16
Numéro Beilstein :
16464
Numéro CE :
201-494-2
Numéro MDL:
MFCD00022830
Code UNSPSC :
85151701
ID de substance PubChem :
329756295
Nomenclature NACRES :
NA.24

Qualité

analytical standard

Niveau de qualité

100

Pureté

≥99.0% (HPLC)

Durée de conservation

limited shelf life, expiry date on the label

Technique(s)

HPLC: suitable
gas chromatography (GC): suitable

Pf

345-350 °C

Adéquation

conforms to structure for Infrared spectrum

Application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care

Format

neat

Chaîne SMILES 

[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)

Clé InChI

YAPQBXQYLJRXSA-UHFFFAOYSA-N

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Description générale

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.

Actions biochimiques/physiologiques

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

Produits recommandés

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.

Pictogrammes

Exclamation mark
GHS07

Mention d'avertissement

Warning

Mentions de danger

H302,H319

Classification des risques

Acute Tox. 4 Oral - Eye Irrit. 2

Code de la classe de stockage

11 - Combustible Solids

Classe de danger pour l'eau (WGK)

WGK 1

Point d'éclair (°F)

Not applicable

Point d'éclair (°C)

Not applicable

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Certificats d'analyse (COA)

Lot/Batch Number
BCCL4256
BCCJ9394
BCCH4978
BCCG6413
BCCB7774

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1,7-Dimethylxanthine ~98%, solid

Sigma-Aldrich

D5385

1,7-Dimethylxanthine

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Sigma-Aldrich

RAB0274

Mouse IL-1 β ELISA Kit

(−)-Épicatéchine analytical standard

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68097

(−)-Épicatéchine

Paraxanthine solution 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material, Cerilliant®

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IMPC-051-03

Paraxanthine solution

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PHR1009

Caféine

Theobromine, caffeine, and theophylline metabolites in human plasma and urine after consumption of soluble cocoa products with different methylxanthine contents.
Martinez-Lopez S.
Food Research International, 63, 446-455 (2014)
Rita Petrucci et al.
Biochimica et biophysica acta. General subjects, 1862(8), 1781-1789 (2018-05-16)
Antioxidant properties have been recently suggested for caffeine that seems showing protective effects against damages caused by oxidative stress. In particular, a HO scavenging activity has been ascribed to caffeine. Even if the oxidation of caffeine has been widely studied
Marcia S Bispo et al.
Journal of chromatographic science, 40(1), 45-48 (2002-03-02)
This work relates the development of an analytical methodology to simultaneously determine three methylxanthines (caffeine, theobromine, and theophylline) in beverages and urine samples based on reversed-phase high-performance liquid chromatography. Separation is made with a Bondesil C18 column using methanol-water-acetic acid
Anne-Laure Gassner et al.
Journal of chromatography. A, 1353, 121-130 (2014-06-14)
Procedures for estimating the measurement uncertainty (MU) of the concentration of a given analyte in a sample are of major concern for analytical chemists. Unfortunately, it is still unclear how and why MU should be assessed. While several possibilities exist
Takashi Koyanagi et al.
Xenobiotica; the fate of foreign compounds in biological systems, 45(4), 312-321 (2014-11-05)
1. Pharmacokinetics of human cytochrome P450 probes (caffeine, racemic warfarin, omeprazole, metoprolol and midazolam) were investigated after single intravenous and oral administrations at doses of 0.20 and 1.0 mg kg(-1), respectively, in combination to three young (3-year-old) and three aged (16-year-old) cynomolgus
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