2-Amino-4-(1,3-benzodioxol-5-YL)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

HCID 3983293

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Basic information

CAS: 311315-51-2
Standard SMILES: CC1(C)CC(=O)C2=C(C1)N(c1ccc([N+](=O)[O-])cc1)C(N)=C(C#N)C2c1ccc2c(c1)OCO2
InChIKey: MMTWVNPMLKKPPB-UHFFFAOYSA-N
Molecular formula: C25H22N4O5
Average molar mass: 458.5 g/mol
Monoisotopic mass: 458.15901982

Names & identifiers

Preferred name: 2-Amino-4-(1,3-benzodioxol-5-YL)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
IUPAC: 2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
English name: SALOR-INT L221406-1EA
Molecular formula: C25H22N4O5
Molecular weight: 458.47

Names & synonyms

311315-51-22-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrileRefChem:464042648-200-22-Amino-4-(benzo[d][1,3]dioxol-5-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile2-amino-4-(1,3-benzodioxol-5-yl)-1-{4-nitrophenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileChemDiv1_011224Oprea1_314516HMS618O04STK754315AKOS001710960AKOS022013389

Show more names

SALOR-INT L221406-1EA

AG-205/10454013SR-01000514236SR-01000514236-12-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Database identifiers

CAS: 311315-51-2
PubChem CID: 3983293
EC Number: 648-200-2

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 134 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 34
Formal charge: 0
Complexity: 995

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-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 · 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: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

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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