Showing Compound Card for Hydroxymethylquinoline (CDB005701)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:47:02 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005701
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHydroxymethylquinoline
Description4-Hydroxy-2-methylquinoline also known as 4-Hydroxyquinaldine or 2-Methyl-4-quinolinol belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 4-Hydroxy-2-methylquinoline is one of several structural isomers of hydroxymethylquinoline wherein the methyl and hydroxyl groups are substituted at different positions of quinoline. 4-Hydroxy-2-methylquinoline can act as an intermediate in the synthesis of dequalinium chloride and as a pharmaceutical intermediate. Hydroxymethylquinolines are found in cannabis smoke. 4-Hydroxy-2-methylquinoline is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H9NO
Average Molecular Weight159.19
Monoisotopic Molecular Weight159.0684
IUPAC Name2-methyl-1,4-dihydroquinolin-4-one
Traditional Name2-methyl-1H-quinolin-4-one
CAS Registry Number607-67-0
SMILES
CC1=CC(=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)
InChI KeyNWINIEGDLHHNLH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Methylpyridine
  • Pyridine
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.08ALOGPS
logP2.15ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.62ChemAxon
pKa (Strongest Basic)1.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.84 m³·mol⁻¹ChemAxon
Polarizability16.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydroxymethylquinoline, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, negativesplash10-0a4i-0900000000-9088e1796c44959e34042020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, negativesplash10-0a4i-0900000000-6bfd7ecf85981a34395d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, negativesplash10-0aor-1900000000-c4f9059338682211deff2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, negativesplash10-014i-4900000000-34f76b17c97223e3467c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, negativesplash10-014i-9700000000-5d2493372a723fea8f322020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, negativesplash10-014i-9300000000-4e4ae834734fe8fe67ee2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 15V, negativesplash10-014i-9000000000-b09a5d89ee72f2355be22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-03di-0900000000-2bf7852087e047045b582020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-02t9-3900000000-d7ad8bdae2546d60a3ec2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-016r-8900000000-2b368f90326d96e75fde2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-05rc-9400000000-69026ca1f34385326aab2020-07-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69089
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available