2-Amino-1-(4-bromophenyl)-4-(4-(methylsulfanyl)phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
339335-27-2- Standard SMILES
CSc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1- InChIKey
PTMAVHALESPMDX-UHFFFAOYSA-N- Molecular formula
- C23H20BrN3OS
- Average molar mass
- 466.4 g/mol
- Monoisotopic mass
- 465.05105
Names & identifiers
- Preferred name
- 2-Amino-1-(4-bromophenyl)-4-(4-(methylsulfanyl)phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- English name
- 2-amino-1-(4-bromophenyl)-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C23H20BrN3OS
- Molecular weight
- 466.401
Names & synonyms
339335-27-22-amino-1-(4-bromophenyl)-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile2-Amino-1-(4-bromophenyl)-4-(4-(methylsulfanyl)phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:463118648-140-72-Amino-1-(4-bromophenyl)-4-(4-(methylthio)phenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-1-(4-bromophenyl)-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-1-(4-bromophenyl)-4-[4-(methylthio)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileSTK755395AKOS001714779AKOS0220135592-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Show more names
AG-205/10986019SR-01000515621SR-01000515621-1
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 766
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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