Basic information
- CAS
1807-85-8- Standard SMILES
Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O- InChIKey
WXWQVDBZDNPNLZ-UHFFFAOYSA-N- Molecular formula
- C14H14N4O2
- Average molar mass
- 270.29 g/mol
- Monoisotopic mass
- 270.1116757
Names & identifiers
- Preferred name
- 3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
- IUPAC
- 7-benzyl-1,3-dimethylpurine-2,6-dione
- English name
- 7-benzyl-1,3-dimethylpurine-2,6-dione
- Molecular formula
- C14H14N4O2
- Molecular weight
- 270.29
Names & synonyms
7-Benzyltheophylline1807-85-81H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)-NSC-14130WC4T5K5JUCDTXSID201709963,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dioneRefChem:1066136DTXCID40934877-benzyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneTheophylline, 7-benzyl-7-Benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Show more names
7-benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneCHEMBL24759MLS000526521N-Benzyl xanthine7-Benzyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dioneSMR0001169957-benzyl-1,3-dimethylpurine-2,6-dioneNSC 14130
Database identifiers
- CAS
1807-85-8- PubChem CID
- 95028
- DTXSID
DTXSID20170996- ChEMBL
CHEMBL24759- UNII
- WC4T5K5JUC
- EC Number
- 105-066-5
- Nikkaji
- J401.154F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 158 °C · 158 °C
- Boiling point
- 489.6 · 489.6±37.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- solubility
- MeOH, DMSO
- form
- Solid
- pka
- 0.33 · 0.33±0.70(Predicted)
- color
- Beige
Chemistry & industry
Applications
Uses7-Benzyltheophylline is an intermediate in the synthesis of Theophylline (T343850) which is a Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine. Small amounts occur in tea. Bronchodilator.
Suppliers1 total
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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