Record Information
Version1.0
Creation date2010-04-08 22:14:10 UTC
Update date2018-05-29 01:40:34 UTC
Primary IDFDB019139
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSarafloxacin
DescriptionSarafloxacin belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on Sarafloxacin.
CAS Number98105-99-8
Structure
Thumb
Synonyms
SynonymSource
6-fluoro-1-(4-Fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, 9ciHMDB
a 57135HMDB
DifloxacineHMDB
DifloxacinoHMDB
DifloxacinumHMDB
Quinolone der.HMDB
SarafloxHMDB
Sarafloxacin hydrochlorideHMDB, MeSH
Sarafloxacin hydrochloride trihydrateHMDB
SarafloxacineHMDB
SarafloxacinoHMDB
SarafloxacinumHMDB
1-(4-Fluorophenyl)-6-fluoro-7-(1-piperazinyl)-1,4-dihydro-4-oxo-quinoline-3-carboxylic acidMeSH
6-Fluoro-1-(4-fluorophenyl)-7-piperazinyl-1,4-dihydro-4-quinolone-3-carboxylic acidMeSH
1-FPFPOCMeSH
6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, 9CIdb_source
A 57135db_source
Sarafloxacin [inn:ban]biospider
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP0.29ALOGPS
logP0.56ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)5.74ChemAxon
pKa (Strongest Basic)8.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.88 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.9 m³·mol⁻¹ChemAxon
Polarizability37.15 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H17F2N3O3
IUPAC name6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
InChI IdentifierInChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
InChI KeyXBHBWNFJWIASRO-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CN(C2=CC=C(F)C=C2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
Average Molecular Weight385.3641
Monoisotopic Molecular Weight385.123797835
Classification
Description Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassPhenylquinolines
Direct ParentPhenylquinolines
Alternative Parents
Substituents
  • Phenylquinoline
  • Quinoline-3-carboxylic acid
  • Fluoroquinolone
  • N-arylpiperazine
  • Aminoquinoline
  • Haloquinoline
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • 1,4-diazinane
  • Piperazine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Tertiary amine
  • Amino acid or derivatives
  • Amino acid
  • Secondary amine
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Organofluoride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.33%; H 4.45%; F 9.86%; N 10.90%; O 12.46%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSarafloxacin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066u-1039000000-a33c7148ef4cd3fa18e8Spectrum
Predicted GC-MSSarafloxacin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-7006900000-a4b6adef90fd97f1dc4fSpectrum
Predicted GC-MSSarafloxacin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0009000000-d47328df5ce72c290c73Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0009000000-be757d6bc548f7ae632eSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0079-0298000000-56c1868d9a505a5ac940Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-0009000000-41d7e30d2cdfe003d56bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000f-0019000000-353fd43b65bf2b9df386Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000b-0098000000-96ca0f6085a81c7621e2Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0002-0192000000-88be2a87a02807977dc2Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4j-0490000000-6e43540b7935c936fc98Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a6r-0590000000-cb1034859aef55b5a527Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-056r-2970000000-c8e1f01af7fe477cadbcSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a7i-4940000000-9463f2c28615a52c711dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a7i-6920000000-a41dfb757e7cae46b5adSpectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0079-0298000000-56c1868d9a505a5ac940Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-000i-0009000000-89b950d80390227f227dSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-000i-0009000000-be757d6bc548f7ae632eSpectrum
MS/MSLC-MS/MS Spectrum - -1V, Positivesplash10-000i-0009000000-ed809227bd635f7c6a20Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0079-0298000000-30cc7f259e5ee68c6078Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000f-0019000000-1f1b488ec73a5ed05f98Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-000b-0089000000-6b716fe8bf8705a5e323Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-aa13a4a6acf2928ed98eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ko-0009000000-9254111c400ce8c4b723Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-3019000000-dc7eb9196ee35e814738Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0009000000-ddabba00488fda612d15Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-3e0ebdc7745a77daf20eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8179000000-df189f37622a1f1ac079Spectrum
NMRNot Available
ChemSpider ID50727
ChEMBL IDCHEMBL37858
KEGG Compound IDNot Available
Pubchem Compound ID56208
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39526
CRC / DFC (Dictionary of Food Compounds) IDLRT42-I:LRT42-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSarafloxacin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference