Basic information
- CAS
27760-74-3- Standard SMILES
CCCn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
HGFWMGARSDHJFP-UHFFFAOYSA-N- Molecular formula
- C10H14N4O2
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.11167569
Names & identifiers
- Preferred name
- 1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-7-propylpurine-2,6-dione
Names & synonyms
1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneRefChem:414674978-673-327760-74-3Theophylline, n-propyl derivative7-propyltheophyllineCHEMBL264551,3-dimethyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione3,7-Dihydro-1,3-dimethyl-7-propyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-propyl-1,3-dimethyl-7-propyl-1H-purine-2,6(3H,7H)-dione1,3-dimethyl-7-propyl-purine-2,6-dione
Show more names
1,3-dimethyl-7-propylpurine-2,6-dione1,3-Dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione1,3-dimethyl-7-propylxanthineF3259-0260SCHEMBL8443037SCHEMBL15453295DTXSID20357200HMS1682I09
Database identifiers
- CAS
27760-74-3- PubChem CID
- 847168
- DTXSID
DTXSID20357200- ChEMBL
CHEMBL26455- EC Number
- 978-673-3
- Nikkaji
- J401.151A
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 320
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
2 records
Compound notes
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