1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-difluorophenyl)ethenyl)-, (E)-

HCID 6448892

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

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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