Basic information
- CAS
476483-68-8- Standard SMILES
N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1cccc(Br)c1- InChIKey
SZGWWZBREZIIJX-UHFFFAOYSA-N- Molecular formula
- C23H17BrN4O
- Average molar mass
- 445.3 g/mol
- Monoisotopic mass
- 444.05857
Names & identifiers
- Preferred name
- 2-Amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Names & synonyms
476483-68-82-amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:464091647-828-4SALOR-INT L222623-1EA2-amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrileSTL172980AKOS003796454ST50714041AK-968/40733050
Database identifiers
- CAS
476483-68-8- PubChem CID
- 3690416
- EC Number
- 647-828-4
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 93.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 857
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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