5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)­amino]-2-oxazolidinone (CHEM016119)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:15:28 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016119
Identification
Common Name5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)­amino]-2-oxazolidinone
ClassSmall Molecule
Description
Contaminant Sources
  • IARC Carcinogens Group 2B
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
AltafurKegg
FuraltadonMeSH
FurazolinMeSH
LevofuraltodoneMeSH
Furaltadon monohydrochloride, (S)-isomerMeSH
Furaltadon, (S)-isomerMeSH
Furaltadon hydrochloride, (S)-isomerMeSH
Furaltadon monohydrochlorideMeSH
AltabactinMeSH
FuraltadoneMeSH
Chemical FormulaC13H16N4O6
Average Molecular Mass324.293 g/mol
Monoisotopic Mass324.107 g/mol
CAS Registry Number3795-88-8
IUPAC Name5-[(morpholin-4-yl)methyl]-3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one
Traditional Namefuraltadone
SMILES[H]\C(=N/N1CC(CN2CCOCC2)OC1=O)C1=CC=C(O1)N(=O)=O
InChI IdentifierInChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+
InChI KeyYVQVOQKFMFRVGR-VGOFMYFVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassNitrofurans
Direct ParentNitrofurans
Alternative Parents
Substituents
  • Nitroaromatic compound
  • 2-nitrofuran
  • Morpholine
  • Oxazinane
  • Oxazolidinone
  • Oxazolidine
  • Heteroaromatic compound
  • C-nitro compound
  • Carbonic acid derivative
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organic nitro compound
  • Oxacycle
  • Azacycle
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Dialkyl ether
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP0.15ALOGPS
logP0.73ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)6.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area113.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.85 m³·mol⁻¹ChemAxon
Polarizability31.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0209000000-31098ddf9c00eca1f8d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-1829000000-fadadd13bc3eecd90c4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zic-9600000000-44c280eb412bfb1797d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1509000000-ef616ccf4da1a7852fcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2901000000-7c3c11b423c3f0d16a6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-9100000000-021ad15664fa9b1a087bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9553856
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available