T4500

Theobromine

≥98.0%

• Synonyme(s) : 2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, 3,7-Dimethylxanthine
• Formule empirique (notation de Hill): C₇H₈N₄O₂
• Numéro CAS: 83-67-0
• Poids moléculaire : 180.16
• Beilstein: 16464
• Numéro CE : 201-494-2
• Numéro MDL: MFCD00022830
• Code UNSPSC : 41106305
• ID de substance PubChem : 24277679
• Nomenclature NACRES : NA.77

Propriétés

• Niveau de qualité: 200
• Essai: ≥98.0%
• Pf: 345-350 °C
• Solubilité: H₂O: slightly soluble; aqueous base: moderately soluble; ethanol: slightly soluble
• 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
• Informations sur le gène: human ... ADORA1(134) , ADORA2A(135) , ADORA2B(136) , ADORA3(140) ; rat ... Adora1(29290)

Description

Description générale

Theobromine is a methylxanthine alkaloid derivative, highly present in cocoa.[1]

Application

Theobromine has been used:

• to test in behavioural assay[2]
• as a food or dietary supplement[3]
• as a standard for theobromine quantification in brewed coffee samples[4]

Actions biochimiques/physiologiques

Theobromine possesses antitussive action and might be useful in treating acute and chronic cough.[1] It is a catabolic product of caffeine and shows antioxidant and prooxidant properties.[5]

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

Caractéristiques et avantages

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Notes préparatoires

Theobromine is moderately soluble in aqueous base and is slightly soluble in water and ethanol.

Informations sur la sécurité

• Pictogrammes: GHS07
• Mention d'avertissement: Warning
• Mentions de danger: H302,H319
• Conseils de prudence: P264 - P280 - P301 + P312 - P305 + P351 + P338 - P337 + P313 - P501
• 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
• Équipement de protection individuelle: dust mask type N95 (US), Eyeshields, Gloves