Caffeine

• Catalog No.: Caffeine
• CAS Number: 58-08-2
• M. F.: C8H10N4O2
• M. W.: 194.1906

SYNONYMS

• IUPAC name: 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: caffeine

DATABASE IDS

• Unique Ingredient Identifier: 3G6A5W338E
• Wikipedia Title: Caffeine
• CHEBI ID: 27732
• CAS Number: 58-08-2
• KEGG ID: D00528
• EC Number: 200-362-1
• Chemspider ID: 2424
• PubChem CID: 2519
• CHEMBL: 113
• DrugBank ID: DB00201
• IUPHAR ligand ID: 407
• ATC CODE: N06BC01

PROPERTIES

• Admin Routes: Oral, insufflation, enema
• Bioavailability: 99%
• Dependency Liability: Moderate
• Excretion: urine (100%)
• Half Life: 5 hours
• Legal Status: unscheduled (Australia)
• Legal Status: GSL (UK)
• Legal Status: OTC (US)
• Metabolism: demethylation by CYP1A2
• Pregnancy Category: C (US)
• Protein Bound: 17% to 36%
• pKa: -0.13–1.22 protonated caffeine
• Apperance: Odorless, white needles or powder
• Boiling Point: 178°C (subl.)
• Density: 1.23 g/cm^3, solid
• Dipole Moment: 3.64 D (calculated)
• Melting Point: 227–228 °C, 500-501 K (anhydrous); 234–235 °C, 507-508 K (monohydrate)
• Solubility: 2.17 g/100 mL (25 °C); 18.0 g/100 mL (80 °C); 67.0 g/100 mL (100 °C) in water
• EU Index: 613-086-00-5
• European Hazard Symbols: Harmful (Xn)
• LD50: 192 mg/kg (rat, oral)
• NFPA704:
  

  2

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• Risk Statements: R22
• RTECS: EV6475000
• Safety Statements: S2