4-(4-(Allyloxy)phenyl)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
476483-63-3- Standard SMILES
C=CCOc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1- InChIKey
IKMZCWUQTJFBSX-UHFFFAOYSA-N- Molecular formula
- C27H27N3O2
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.21032711
Names & identifiers
- Preferred name
- 4-(4-(Allyloxy)phenyl)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-(4-prop-2-enoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Names & synonyms
476483-63-34-[4-(allyloxy)phenyl]-2-amino-7,7-dimethyl-5-oxo-1-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile4-(4-(Allyloxy)phenyl)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:513680648-130-24-(4-(Allyloxy)phenyl)-2-amino-7,7-dimethyl-5-oxo-1-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileAKOS024407940
Database identifiers
- CAS
476483-63-3- PubChem CID
- 4059062
- EC Number
- 648-130-2
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 861
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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