Basic information
- CAS
155271-46-8- Standard SMILES
CCn1c(=O)c2[nH]c(/C=C/c3ccc(F)c(F)c3)nc2n(CC)c1=O- InChIKey
KGKNZGMWEOHGCX-SOFGYWHQSA-N- Molecular formula
- C17H16F2N4O2
- Average molar mass
- 346.33 g/mol
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-difluorophenyl)ethenyl)-, (E)-
- IUPAC
- 8-[(E)-2-(3,4-difluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
- English name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-difluorophenyl) ethenyl)-, (E)-
- Molecular formula
- C17H16F2N4O2
- Molecular weight
- 346.33
Names & synonyms
155271-46-81H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-difluorophenyl)ethenyl)-, (E)-RefChem:1058290(E)-8-(3,4-Difluorostyryl)-1,3-diethylxanthine(E)-1,3-Diethyl-8-(2-(3,4-difluorophenyl)ethenyl)-3,7-dihydro-1H-purine-2,6-dioneKGKNZGMWEOHGCX-SOFGYWHQSA-N8-[(E)-2-(3,4-difluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dioneSCHEMBL73065731H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-difluorophenyl) ethenyl)-, (E)-1H-Purine-2,6-dione, 8-[2-(3,4-difluorophenyl)ethenyl]-1,3-diethyl-3,7-dihydro-, (E)- (9CI)
Database identifiers
- CAS
155271-46-8- PubChem CID
- 6448892
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 559
Physicochemical properties
- Boiling point
- 554.1 · 554.1±60.0 °C(Predicted)
- Density
- 1.386 · 1.386±0.06 g/cm3(Predicted)
- pka
- 7.7 · 7.70±0.70(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
3 records
Compound notes
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