Basic information
- CAS
1012-82-4- Standard SMILES
Cn1c(=O)c2c(ncn2O)n(C)c1=O- InChIKey
OAJZHQGFGXPEPA-UHFFFAOYSA-N- Molecular formula
- C7H8N4O3
- Average molar mass
- 196.16 g/mol
- Monoisotopic mass
- 196.05964013
Names & identifiers
- Preferred name
- 7-Hydroxytheophylline
- IUPAC
- 7-hydroxy-1,3-dimethylpurine-2,6-dione
- English name
- 7-Hydroxytheophyllin [German]
- Molecular formula
- C7H8N4O3
- Molecular weight
- 196.16
Names & synonyms
7-Hydroxytheophylline1012-82-47-Hydroxytheophyllin [German]7-hydroxy-1,3-dimethylpurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-hydroxy-1,3-dimethyl-Theophylline, 7-hydroxy-7-HydroxytheophyllinBRN 06163257-hydroxy-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione3,7-Dihydro-7-hydroxy-1,3-dimethyl-1H-purine-2,6-dioneDTXSID101437757-Hydroxytheophyline
Database identifiers
- CAS
1012-82-4- PubChem CID
- 70537
- DTXSID
DTXSID10143775- Nikkaji
- J14.328F
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Melting point
- 210 · 210-213 °C
- Boiling point
- 333.04 °C · 333.04°C (rough estimate)
- Density
- 1.4375 · 1.4375 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- pka
- 9.48 · 9.48±0.20(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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