Oxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)- (CHEM009641)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:08:31 UTC
Update Date2016-11-09 01:14:02 UTC
Accession NumberCHEM009641
Identification
Common NameOxazolidine, 3-(dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-, (5R)-
ClassSmall Molecule
DescriptionHerbicide safener for gramineous crops
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(RS)-3-Dichloroacetyl-5-(2-furanyl)-2,2-dimethyloxazolidineHMDB
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-oxazolidineHMDB
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyloxazolidineHMDB
FurilazoleHMDB
Nanogen index code fua (3-010)HMDB
Chemical FormulaC11H13Cl2NO3
Average Molecular Mass278.132 g/mol
Monoisotopic Mass277.027 g/mol
CAS Registry Number121776-57-6
IUPAC Name2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one
Traditional Namefurilazole
SMILESCC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1
InChI IdentifierInChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3
InChI KeyMCNOFYBITGAAGM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidines
Alternative Parents
Substituents
  • Furan
  • Oxazolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Carboxamide group
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Alkyl chloride
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Hydrocarbon derivative
  • 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 Solubility0.21 g/LALOGPS
logP2.44ALOGPS
logP1.91ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.66 m³·mol⁻¹ChemAxon
Polarizability26.38 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9300000000-4dc6b21a3ebe3fcb6a5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0790000000-aa5d31e586425d4c2c34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02di-0950000000-0765e1ceda3c00d9a375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1900000000-22d6bf55beebeca7590fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-29f7d5df12e5cf7eb0adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015c-5930000000-4803f70f2c7793a3d0a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-9800000000-5b4cb7acc08e877b3ee4Spectrum
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 IDHMDB0037131
FooDB IDFDB016125
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID77743
ChEBI IDNot Available
PubChem Compound ID86187
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.