1-(2,4-Difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid

HCID 59804CAS 103995-01-3

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(F)c(F)cc2c1=O
InChIKey: BNYMEXVJUDGTJS-UHFFFAOYSA-N
Molecular formula: C16H7F4NO3
Average molar mass: 337.22 g/mol
Monoisotopic mass: 337.03620596

Names & identifiers

Preferred name: 1-(2,4-Difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
IUPAC: 1-(2,4-difluorophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
English name: 1-(2,4-DIFLUOROPHENYL)-6,7-DIFLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID
Molecular formula: C16H7F4NO3
Molecular weight: 337.23

Names & synonyms

103995-01-31-(2,4-DIFLUOROPHENYL)-6,7-DIFLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID1-(2,4-difluorophenyl)-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid1-(2,4-Difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid1-(2,4-difluorophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylic acidAbbott-72931M05QDS0E773-Quinolinecarboxylic acid, 1-(2,4-difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxo-UNII-M05QDS0E77Oprea1_103293SCHEMBL500692C16H7F4NO3

Show more names

1-(2,4-Difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxoquinolin-3-carboxylic acid1-(2，4-DIFLUORO-PHENYL)-6，7-DIFLUORO-4-OXO-1，4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID

DTXSID30275643AKOS000281058DB-179812NS001204591-(2,4-difluorophenyl)-6,7-difluoro-4-oxo-quinoline-3-carboxylic acid1 -(2 ,4-difluorophenyl) -6,7-difluoro-4-oxo-1 ,4-dihydro-3-quinolinecarboxylic acid1-(2',4'-difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic acid1-(2,4-Difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylicacid

Database identifiers

CAS: 103995-01-3
PubChem CID: 59804
DTXSID: DTXSID30275643
UNII: M05QDS0E77
EC Number: 406-710-0
Nikkaji: J367.525D

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 570

Physicochemical properties

Melting point: 239 · 239-241 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
Boiling point: 472.2 · 472.2±45.0 °C(Predicted)
Density: 1.618 · 1.618±0.06 g/cm3(Predicted)
pka: 5.95 · 5.95±0.41(Predicted)
FDA UNII: 5 QDS0E77 · M05QDS0E77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
REACH Registrations: Inactive

Safety & regulation

Hazard information

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4786

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Applications

Uses1-(2,4-Difluorophenyl)-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid is an intermediate used to prepare hydrazinoquinolones and azetidinylquinolinones derivatives as antibacterial agents.