Basic information
- CAS
339322-19-9- Standard SMILES
Cc1c(Cl)cccc1N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O- InChIKey
CFFOMRZAWOEXPA-UHFFFAOYSA-N- Molecular formula
- C23H19BrClN3O
- Average molar mass
- 468.8 g/mol
- Monoisotopic mass
- 467.04
Names & identifiers
- Preferred name
- 2-Amino-4-(4-bromophenyl)-1-(3-chloro-2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-4-(4-bromophenyl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- English name
- 2-Amino-4-(4-bromophenyl)-1-(3-chloro-2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C23H19BrClN3O
- Molecular weight
- 468.77
Names & synonyms
AKOS001713765AKOS022013229SR-01000515362SR-01000515362-12-amino-4-(4-bromophenyl)-1-(3-chloro-2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile3-Quinolinecarbonitrile, 2-amino-4-(4-bromophenyl)-1-(3-chloro-2-methylphenyl)-1,4,5,6,7,8-hexahydro-5-oxo-
Database identifiers
- CAS
339322-19-9- PubChem CID
- 3545004
- EC Number
- 133-278-8
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 789
Physicochemical properties
- Boiling point
- 664.751 · 664.751±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.55 · 1.550±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.726 · 3.726±0.40(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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