2-Amino-4-(5-ethyl-2-thienyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
441783-40-0- Standard SMILES
CCc1ccc(C2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)s1- InChIKey
XTAVXPMEORKVDD-UHFFFAOYSA-N- Molecular formula
- C23H22N4O3S
- Average molar mass
- 434.5 g/mol
- Monoisotopic mass
- 434.14126175
Names & identifiers
- Preferred name
- 2-Amino-4-(5-ethyl-2-thienyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 2-amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- English name
- SALOR-INT L220213-1EA
- Molecular formula
- C23H22N4O3S
- Molecular weight
- 434.51
Names & synonyms
441783-40-02-amino-4-(5-ethyl-2-thienyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:464184648-314-22-Amino-4-(5-ethylthiophen-2-yl)-1-(2-methyl-5-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileAKOS001647002AKOS021997208SR-01000485326SR-01000485326-1SALOR-INT L220213-1EA3-Quinolinecarbonitrile, 2-amino-4-(5-ethyl-2-thienyl)-1,4,5,6,7,8-hexahydro-1-(2-methyl-5-nitrophenyl)-5-oxo-
Database identifiers
- CAS
441783-40-0- PubChem CID
- 4615642
- EC Number
- 648-314-2
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 883
Physicochemical properties
- Boiling point
- 691.1 · 691.1±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 3.4 · 3.40±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- 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
- H315-H335-H319
- 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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