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
Physical Property
Apperance
Odorless, white needles or powder
Solubility
2.17 g/100 mL (25 °C)
18.0 g/100 mL (80 °C)
67.0 g/100 mL (100 °C) in water
Melting Point
227–228 °C, 500-501 K (anhydrous)
234–235 °C, 507-508 K (monohydrate)
Boiling Point
178°C (subl.)
Dipole Moment
3.64 D (calculated)
Density
1.23 g/cm3, solid
p𝘒ₐ
-0.13–1.22 protonated caffeine
Safety Information
European Hazard Symbols
Harmful Harmful (Xn)
Safety Statements
S2
LD50
192 mg/kg (rat, oral)
RTECS
EV6475000
EU Index
613-086-00-5
NFPA704
NFPA 704 diagram
2
2
0
Risk Statements
R22
Pharmacology Properties
Pregnancy Category
C (US)
Excretion
urine (100%)
Bioavailability
99%
Protein Bound
17% to 36%
Admin Routes
Oral, insufflation, enema
Legal Status
OTC (US)
unscheduled (Australia)
GSL (UK)
Metabolism
demethylation by CYP1A2
Half Life
5 hours
Dependency Liability
Moderate
Molecule Details
Molecular Spectra
No Data Available
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References
No Data Available
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