Substance

ID:170439

Names and Identifiers
IUPAC Traditional name
caffeine
IUPAC name
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms
Caffeine
Registration numbers
CAS Number
EC Number
PubChem CID
Unique Ingredient Identifier
DrugBank ID
CHEBI ID
ATC CODE
CHEMBL
Chemspider ID
KEGG ID
IUPHAR ligand ID
Wikipedia Title
Properties
Pharmacology Properties
Pregnancy Category
C (US)
Dependency Liability
Moderate
Protein Bound
17% to 36%
Admin Routes
Oral, insufflation, enema
Excretion
urine (100%)
Half Life
5 hours
Legal Status
unscheduled (Australia)
GSL (UK)
OTC (US)
Bioavailability
99%
Metabolism
demethylation by CYP1A2
Physical Property
Melting Point
227–228 °C, 500-501 K (anhydrous)
234–235 °C, 507-508 K (monohydrate)
Boiling Point
178°C (subl.)
Apperance
Odorless, white needles or powder
Density
1.23 g/cm3, solid
p𝘒ₐ
-0.13–1.22 protonated caffeine
Solubility
2.17 g/100 mL (25 °C)
18.0 g/100 mL (80 °C)
67.0 g/100 mL (100 °C) in water
Dipole Moment
3.64 D (calculated)
Safety Information
EU Index
613-086-00-5
Safety Statements
S2
NFPA704
NFPA 704 diagram
2
2
0
European Hazard Symbols
Harmful Harmful (Xn)
LD50
192 mg/kg (rat, oral)
Risk Statements
R22
RTECS
EV6475000
Molecule Details
Molecular Spectra
No Data Available
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References
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