Ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

HCID 3018009CAS 70458-93-4

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Grundinformationen

Standard-SMILES: CCOC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O
InChIKey: VLOYRWBXBBOLJW-UHFFFAOYSA-N
Summenformel: C12H9ClFNO3
Durchschnittliche Molmasse: 269,659 g/mol
Monoisotopische Masse: 269,02549905

Namen und Bezeichner

Bevorzugter Name: Ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC: Ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Englischer Name: ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Summenformel: C12H9ClFNO3
Molmasse: 269.66

Namen und Synonyme

NORF-005Norfloxacin Impurity 4Amifloxacin Impurity 3Norfloxacin Impurity 9ETHYL 7-CHLORO-6-FLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLATEEthyl 7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylateethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate7-Chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester3-Quinolinecarboxylic acid, 7-chloro-6-fluoro-1,4-dihydro-4-oxo-, ethyl ester

Datenbank-Bezeichner

CAS: 70458-93-4、75073-15-3
PubChem CID: 3018009
DTXSID: DTXSID40990658
ChEMBL: CHEMBL1958275
EC Number: 274-612-3、855-229-6
Nikkaji: J288.929C、J94.736I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 399

Physikochemische Eigenschaften

Schmelzpunkt: 280 °C · >280 °C
Siedepunkt: 384.5 · 384.5±42.0 °C(Predicted)
Dichte: 1.416 · 1.416±0.06 g/cm3(Predicted)
pka: 0.28 · 0.28±0.70(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)；Aquatic Chronic 2 (50%)

Sicherheitsdaten

Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H411

Chemie und Industrie

Anwendungen

Verwenden7-Chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester (Norfloxacin Impurity 4) is an impurity of Norfloxacin (N681000), an antibacterial agent and a contaminant of emerging concern (CECs).