2-Amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
312272-81-4- Standard SMILES
COc1ccc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1- InChIKey
ZBMPWJVJGYRYOH-UHFFFAOYSA-N- Molecular formula
- C25H24ClN3O2
- Average molar mass
- 433.9 g/mol
- Monoisotopic mass
- 433.1557047
Names & identifiers
- Preferred name
- 2-Amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C25H24ClN3O2
- Molecular weight
- 433.93
Names & synonyms
312272-81-42-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:463148648-185-22-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-1-(4-chlorophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrileSTK753799AKOS000558440AKOS022013895ST4024911AB00084255-01AG-205/36732025
Show more names
3-Quinolinecarbonitrile, 2-amino-1-(4-chlorophenyl)-1,4,5,6,7,8-hexahydro-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-
SR-01000513518SR-01000513518-1
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 836
Physicochemical properties
- Boiling point
- 649 · 649.0±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 3.73 · 3.73±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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