2-Amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethyl-2-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
441783-02-4- Standard SMILES
CCc1ccc(C2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CC(C)(C)C3)s1- InChIKey
UBNPBCMERSGWBA-UHFFFAOYSA-N- Molecular formula
- C24H23ClN4O3S
- Average molar mass
- 483 g/mol
- Monoisotopic mass
- 482.1179395
Names & identifiers
- Preferred name
- 2-Amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethyl-2-thienyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- SALOR-INT L220191-1EA
- Molecular formula
- C24H23ClN4O3S
- Molecular weight
- 482.98
Names & synonyms
441783-02-42-AMINO-1-(2-CHLORO-4-NITROPHENYL)-4-(5-ETHYL-2-THIENYL)-7,7-DIMETHYL-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILERefChem:462988648-316-32-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileAKOS001646826AKOS021997070SR-01000485289SR-01000485289-1SALOR-INT L220191-1EA3-Quinolinecarbonitrile, 2-amino-1-(2-chloro-4-nitrophenyl)-4-(5-ethyl-2-thienyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-
Database identifiers
- CAS
441783-02-4- PubChem CID
- 3430293
- EC Number
- 648-316-3
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 962
Physicochemical properties
- Boiling point
- 692.8 · 692.8±55.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 2.86 · 2.86±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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