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Substance
ID:170439
Structure
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Functional Group
Text
ID:86
Caffeine
Wikipedia.org
ID: Caffeine
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
58-08-2
EC Number
200-362-1
PubChem CID
2519
Unique Ingredient Identifier
3G6A5W338E
DrugBank ID
DB00201
CHEBI ID
27732
ATC CODE
N06BC01
CHEMBL
113
Chemspider ID
2424
KEGG ID
D00528
IUPHAR ligand ID
407
Wikipedia Title
Caffeine
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/cm
3
, solid
p𝘒ₐ
-0.13–1.22 protonated caffeine
Safety Information
European Hazard Symbols
Harmful (Xn)
Safety Statements
S
2
LD50
192 mg/kg (rat, oral)
RTECS
EV6475000
EU Index
613-086-00-5
NFPA704
2
2
0
Risk Statements
R
22
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
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References
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