Basic information
- CAS
77196-81-7- Standard SMILES
Cn1cnc2c1c(=O)n([14CH3])c(=O)n2C- InChIKey
RYYVLZVUVIJVGH-YZRHJBSPSA-N- Molecular formula
- C8H10N4O2
- Average molar mass
- 196.18 g/mol
- Monoisotopic mass
- 196.08361756
Names & identifiers
- Preferred name
- (1-Me-14C)caffeine
- IUPAC
- 3,7-dimethyl-1-(114C)methylpurine-2,6-dione
- English name
- Caffeine, [1-methyl-14C]
- Molecular formula
- C8H10N4O2
- Molecular weight
- 196.21
Names & synonyms
(1-Me-14C)caffeineRefChem:104926277196-81-7(14-C)CaffeineCaffeine-1-methyl-14C3,7-Dimethyl-1-(114C)methylpurine-2,6-dioneSCHEMBL29935832DTXSID302279453,7-Dimethyl-1-(~14~C)methyl-3,7-dihydro-1H-purine-2,6-dioneCaffeine, [1-methyl-14C]CAFFEINE, [3-METHYL-14C]
Database identifiers
- CAS
77196-81-7- PubChem CID
- 64136
- DTXSID
DTXSID30227945
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Flash point
- 17 °C · 17 °C
- storage temp.
- 20 °C · −20°C
- form
- ethanol solution
- Solvent
- Ethanol under argon
- Specific Activity
- 50 · 50-60 mCi/mmol
- Concentration
- 0.1 mCi/ml · 0.1 mCi/ml
- Hazard Codes
- F,R
- Risk Statements
- 11 · 11
- Safety Statements
- 16 · 16
- RIDADR
- 1170 · UN 1170 3/PG 2
- WGK Germany
- 1 · 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 1
- ridadr
- UN 1170 3/PG 2
- risk_code
- 11
- hazard_code
- F,R
- safety_code
- 16
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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