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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:40 UTC
Update Date2023-02-21 17:19:40 UTC
HMDB IDHMDB0030726
Secondary Accession Numbers
  • HMDB30726
Metabolite Identification
Common Name2-Hydroxy-6,7-dimethoxybenzoxazole
Description2-Hydroxy-6,7-dimethoxybenzoxazole belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on 2-Hydroxy-6,7-dimethoxybenzoxazole.
Structure
Data?1676999980
SynonymsNot Available
Chemical FormulaC9H9NO4
Average Molecular Weight195.1721
Monoisotopic Molecular Weight195.053157781
IUPAC Name6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one
Traditional Name6,7-dimethoxy-3H-1,3-benzoxazol-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC=C2NC(=O)OC2=C1OC
InChI Identifier
InChI=1S/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
InChI KeyFODHHOASVRMOPW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassBenzoxazolones
Direct ParentBenzoxazolones
Alternative Parents
Substituents
  • Benzoxazolone
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point180 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.83 g/LALOGPS
logP1.35ALOGPS
logP1.02ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.19 m³·mol⁻¹ChemAxon
Polarizability18.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.43431661259
DarkChem[M-H]-141.90231661259
DeepCCS[M+H]+133.85930932474
DeepCCS[M-H]-131.09330932474
DeepCCS[M-2H]-167.42330932474
DeepCCS[M+Na]+142.95430932474
AllCCS[M+H]+141.232859911
AllCCS[M+H-H2O]+137.032859911
AllCCS[M+NH4]+145.232859911
AllCCS[M+Na]+146.332859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-141.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-6,7-dimethoxybenzoxazoleCOC1=CC=C2NC(=O)OC2=C1OC2916.0Standard polar33892256
2-Hydroxy-6,7-dimethoxybenzoxazoleCOC1=CC=C2NC(=O)OC2=C1OC1779.2Standard non polar33892256
2-Hydroxy-6,7-dimethoxybenzoxazoleCOC1=CC=C2NC(=O)OC2=C1OC1906.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-6,7-dimethoxybenzoxazole,1TMS,isomer #1COC1=CC=C2C(=C1OC)OC(=O)N2[Si](C)(C)C1887.7Semi standard non polar33892256
2-Hydroxy-6,7-dimethoxybenzoxazole,1TMS,isomer #1COC1=CC=C2C(=C1OC)OC(=O)N2[Si](C)(C)C1913.9Standard non polar33892256
2-Hydroxy-6,7-dimethoxybenzoxazole,1TBDMS,isomer #1COC1=CC=C2C(=C1OC)OC(=O)N2[Si](C)(C)C(C)(C)C2117.4Semi standard non polar33892256
2-Hydroxy-6,7-dimethoxybenzoxazole,1TBDMS,isomer #1COC1=CC=C2C(=C1OC)OC(=O)N2[Si](C)(C)C(C)(C)C2124.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-1900000000-0434ef487e686431c5c62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 10V, Positive-QTOFsplash10-0002-0900000000-e128bd1c556a074627862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 20V, Positive-QTOFsplash10-0002-0900000000-4ae2986f361a72fb3dd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 40V, Positive-QTOFsplash10-0gc0-1900000000-1c33a31e7dbf33caf8402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 10V, Negative-QTOFsplash10-0006-0900000000-79c73d2c33a4617c1fcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 20V, Negative-QTOFsplash10-0006-0900000000-bb6b8f11a8bfce79b2872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 40V, Negative-QTOFsplash10-0006-9600000000-8825ec1c439d55a046de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 10V, Negative-QTOFsplash10-0006-0900000000-8bd94400642b1a27bb432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 20V, Negative-QTOFsplash10-014l-0900000000-43640a1b283734b532da2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 40V, Negative-QTOFsplash10-006y-5900000000-6e650d1a230fe8403ae92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 10V, Positive-QTOFsplash10-0002-0900000000-996b7d53422890d25b2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 20V, Positive-QTOFsplash10-0002-0900000000-43555fbe331e31eeb79d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-6,7-dimethoxybenzoxazole 40V, Positive-QTOFsplash10-0udi-6900000000-9a06f273d57a63752b342021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002650
KNApSAcK IDNot Available
Chemspider ID9162355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10987158
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .