2-Amino-1-(4-methylphenyl)-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
311320-47-5- Standard SMILES
Cc1ccc(N2C(N)=C(C#N)C(c3cccnc3)C3=C2CCCC3=O)cc1- InChIKey
WNKGBHXZXXNZNN-UHFFFAOYSA-N- Molecular formula
- C22H20N4O
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.16371127
Names & identifiers
- Preferred name
- 2-Amino-1-(4-methylphenyl)-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- English name
- SALOR-INT L222992-1EA
- Molecular formula
- C22H20N4O
- Molecular weight
- 356.42
Names & synonyms
311320-47-52-AMINO-1-(4-METHYLPHENYL)-5-OXO-4-(3-PYRIDINYL)-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILERefChem:463187647-861-4SALOR-INT L222992-1EA2-Amino-5-oxo-4-(pyridin-3-yl)-1-(p-tolyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileSMR000024946Oprea1_179766MLS000090336MLS001389018CHEMBL1584093
Show more names
3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-1-(4-methylphenyl)-5-oxo-4-(3-pyridinyl)-
HMS2182E08AKOS001712140ST4027261AG-205/36729054SR-01000514617SR-01000514617-12-AMINO-1-(4-METHYLPHENYL)-5-OXO-4-(PYRIDIN-3-YL)-4,6,7,8-TETRAHYDROQUINOLINE-3-CARBONITRILE
Database identifiers
- CAS
311320-47-5- PubChem CID
- 3236409
- ChEMBL
CHEMBL1584093
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 83 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 720
Physicochemical properties
- Boiling point
- 638.2 · 638.2±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 4.55 · 4.55±0.12(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- 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
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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Related reactions
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Compound notes
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