Showing Compound Card for quinazoline-2-(2,4-dihydroxy-4-methyl-phenyl) (CDB006059)

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Record Information
Version1.0
Created at2020-04-27 17:25:16 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006059
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namequinazoline-2-(2,4-dihydroxy-4-methyl-phenyl)
Description2-Methyl-5-(quinazolin-2-yl)benzene-1,3-diol also known as quinazoline-2-(2,4-dihydroxy-4-methyl-phenyl) is a moderately basic compound (based on its pKa). 2-Methyl-5-(quinazolin-2-yl)benzene-1,3-diol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H12N2O2
Average Molecular Weight252.27
Monoisotopic Molecular Weight252.0899
IUPAC Name2-methyl-5-(quinazolin-2-yl)benzene-1,3-diol
Traditional Name2-methyl-5-(quinazolin-2-yl)benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
CC1=C(O)C=C(C=C1O)C1=NC2=CC=CC=C2C=N1
InChI Identifier
InChI=1S/C15H12N2O2/c1-9-13(18)6-11(7-14(9)19)15-16-8-10-4-2-3-5-12(10)17-15/h2-8,18-19H,1H3
InChI KeySKBSKWFXASOQDE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Resorcinol
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
logP2.68ALOGPS
logP3.73ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)2.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity83.21 m³·mol⁻¹ChemAxon
Polarizability26.99 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available