Methyl 2,6-dihydroxy-4-quinolinecarboxylate (CHEM032717)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:38:51 UTC
Update Date2016-11-09 01:20:46 UTC
Accession NumberCHEM032717
Identification
Common NameMethyl 2,6-dihydroxy-4-quinolinecarboxylate
ClassSmall Molecule
DescriptionMethyl 2,6-dihydroxy-4-quinolinecarboxylate is found in cereals and cereal products. Methyl 2,6-dihydroxy-4-quinolinecarboxylate is an alkaloid from the aleurone layer of rice Oryza sativa cv. heugjinmi.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl 2,6-dihydroxy-4-quinolinecarboxylic acidGenerator
Methyl 2,6-dihydroxyquinoline-4-carboxylic acidGenerator
4-Carbomethoxy-6-hydroxy-2-quinoloneMeSH
Chemical FormulaC11H9NO4
Average Molecular Mass219.194 g/mol
Monoisotopic Mass219.053 g/mol
CAS Registry Number66416-75-9
IUPAC Namemethyl 2,6-dihydroxyquinoline-4-carboxylate
Traditional Namemethyl 2,6-dihydroxyquinoline-4-carboxylate
SMILESCOC(=O)C1=CC(O)=NC2=C1C=C(O)C=C2
InChI IdentifierInChI=1S/C11H9NO4/c1-16-11(15)8-5-10(14)12-9-3-2-6(13)4-7(8)9/h2-5,13H,1H3,(H,12,14)
InChI KeyVMFVSNYOKIVXJO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHydroxyquinolines
Direct ParentHydroxyquinolines
Alternative Parents
Substituents
  • Dihydroquinolone
  • Hydroxyquinoline
  • Dihydroquinoline
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyridinone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Methyl ester
  • Carboxylic acid ester
  • Lactam
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility1.13 g/LALOGPS
logP2.15ALOGPS
logP2.12ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.65 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.28 m³·mol⁻¹ChemAxon
Polarizability21.25 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, Positivesplash10-01pc-0910000000-8a24769ca240e10b6f35Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006y-4098000000-2490ec538c501ed412a5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0490000000-b18b5f12df32dd9ee77cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0970000000-bc179f67322fe3eb336dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-0900000000-b8b6613f7539053cb815Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-8e9cb9ef5c1db24527e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-ed53a91f88446fa355e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-2910000000-36b7bf4eabdfe0578220Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0950000000-141b6101a47b16add645Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0930000000-5bf0944e021a64c85e9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-5a809bc5a9263c4f381aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-37d026205d54ae5b8296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-029i-0930000000-fa20cd152b85ee794820Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1910000000-097a5f69cce42d4a07baSpectrum
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 IDHMDB0039387
FooDB IDFDB018957
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8506475
ChEBI IDNot Available
PubChem Compound ID10331015
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.