Basic information
- CAS
662154-88-3- Standard SMILES
CCCCC(CC)Cn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
FQOIVOOQSOITJA-UHFFFAOYSA-N- Molecular formula
- C21H28N4O3
- Average molar mass
- 384.5 g/mol
Names & identifiers
- Preferred name
- 7-(2-ethylhexyl)-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-(2-ethylhexyl)-1,3-dimethyl-8-phenoxypurine-2,6-dione
- English name
- 7-(2-ethylhexyl)-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C21H28N4O3
- Molecular weight
- 384.47
Names & synonyms
7-(2-ethylhexyl)-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dioneCHEMBL1397897HMS1824G06STK234885AKOS001785979AKOS022041011NCGC00108375-01AN-989/41518571C406-01117-(2-ETHYLHEXYL)-1,3-DIMETHYL-8-PHENOXY-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE1H-Purine-2,6-dione, 7-(2-ethylhexyl)-3,7-dihydro-1,3-dimethyl-8-phenoxy-
Database identifiers
- CAS
662154-88-3- ChEMBL
CHEMBL1397897
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 552
Physicochemical properties
- Boiling point
- 539.6 · 539.6±60.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- -1.59 · -1.59±0.70(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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