Basic information
- CAS
311320-37-3- Standard SMILES
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)C2c1cc(Br)cs1- InChIKey
VRMAOBRKVYHGGK-UHFFFAOYSA-N- Molecular formula
- C22H19BrClN3OS
- Average molar mass
- 488.8 g/mol
- Monoisotopic mass
- 487.01207
Names & identifiers
- Preferred name
- 2-Amino-4-(4-bromo-2-thienyl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Names & synonyms
311320-37-32-amino-4-(4-bromo-2-thienyl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:464112648-187-32-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrileSTK754591AKOS001712132AKOS022013778ST4027241SR-01000514602SR-01000514602-1
Database identifiers
- CAS
311320-37-3- PubChem CID
- 4589883
- EC Number
- 648-187-3
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 821
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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