2-Amino-4-(5-bromo-2-thienyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

HCID 3922008

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Basic information

CAS: 311325-89-0
Standard SMILES: Cc1ccc(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: UAFZOLFYATWDGI-UHFFFAOYSA-N
Molecular formula: C23H22BrN3OS
Average molar mass: 468.4 g/mol
Monoisotopic mass: 467.0667

Names & identifiers

Preferred name: 2-Amino-4-(5-bromo-2-thienyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
IUPAC: 2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
English name: SALOR-INT L220736-1EA
Molecular formula: C23H22BrN3OS
Molecular weight: 468.41

Names & synonyms

311325-89-02-AMINO-4-(5-BROMO-2-THIENYL)-7,7-DIMETHYL-1-(4-METHYLPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILERefChem:464176648-273-02-Amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-1-(p-tolyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileSTK754913AKOS001720393AKOS022014289SR-01000515102SR-01000515102-1SALOR-INT L220736-1EA

Show more names

3-Quinolinecarbonitrile, 2-amino-4-(5-bromo-2-thienyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-

Database identifiers

CAS: 311325-89-0

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 98.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 29
Formal charge: 0
Complexity: 815

Physicochemical properties

Boiling point: 643.9 · 643.9±55.0 °C(Predicted)
Density: 1.48 · 1.48±0.1 g/cm3(Predicted)
pka: 3.95 · 3.95±0.60(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-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 · 4 items

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-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Suppliers2 total

西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]

SIGMAALDRICH—

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