N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide
Grundinformationen
- CAS
848133-76-6- Standard-SMILES
CCOc1cc2ncc(C#N)c(Cl)c2cc1NC(C)=O- InChIKey
XDXGFTCQRAQEEG-UHFFFAOYSA-N- Summenformel
- C14H12ClN3O2
- Durchschnittliche Molmasse
- 289,71 g/mol
- Monoisotopische Masse
- 289,0618043
Namen und Bezeichner
- Bevorzugter Name
- N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide
- IUPAC
- N-(4-chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamide
- Englischer Name
- n-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl) acetamide
- Summenformel
- C14H12ClN3O2
- Molmasse
- 289.72
Namen und Synonyme
N-(4-CHLORO-3-CYANO-7-ETHOXY-6-QUINOLINYL)ACETAMIDEU9EM282PCGAcetamide, N-(4-chloro-3-cyano-7-ethoxy-6-quinolinyl)-EC 619-565-54-Chloro-3-cyano-7-ethoxy-6-(N-acetylamino)quinoline4-CHLORO-3-CYANO-7-ETHOXY-6-(ACETYLAMINO)QUINOLINERefChem:827397619-565-5848133-76-6N-(4-chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamideN-(4-CHLORO-3-CYANO-7-ETHOXY-6-QUINOLINYL) ACETAMIDEMFCD09263704
Weitere Namen anzeigen
Neratinib Impurity 40Neratinib Intermediate 2N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)N-(4-CHLORO-3-CYANO-7-ETHOXY-6-QUINOLINYL) ACETAMIN-(4-CHLORO-3-CYANO-7-ETHOXYQUINOLINE-6-YL)ACETAMIDE
4-Chloro-3-cyano-7-ethoxy-6-(N-acetylamino)quinoline; 4-Chloro-3-cyano-7-ethoxy-6-(acetylamino)quinoline; N-(4-Chloro-3-cyano-7-ethoxyquinolin-6-yl)acetamide;UNII-U9EM282PCG4-chloro-3-cyano-7-ethoxy-6-N-acetylquinolineN-(4-chloro-3-cyano-7-ethoxy-6-quinolyl)acetamide6-Acetamido-4-chloro-7-ethoxyquinoline-3-carbonitrileSCHEMBL2129771SCHEMBL29514941DTXSID20463512
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 75 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 408
Physikochemische Eigenschaften
- Schmelzpunkt
- 250 °C · 250°C(lit.)
- Siedepunkt
- 518.6 · 518.6±45.0 °C(Predicted)
- Dichte
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly, Heated)
- Aggregatzustand
- Solid
- pka
- 13.13 · 13.13±0.43(Predicted)
- Farbe
- Light Yellow
- InChI
- InChI=1S/C14H12ClN3O2/c1-3-20-13-5-11-10(4-12(13)18-8(2)19)14(15)9(6-16)7-17-11/h4-5,7H,3H2,1-2H3,(H,18,19)
- InChIKey
- XDXGFTCQRAQEEG-UHFFFAOYSA-N
- SMILES
- C(NC1=C(OCC)C=C2C(=C1)C(Cl)=C(C#N)C=N2)(=O)C
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 27-11-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16528
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2933.49.7000
- risk_code
- 22
- hazard_code
- Xn
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Anwendungen
VerwendenN-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide is used in synthesis of an antitumor agent, neratinib (N390090).
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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