Showing Compound Card for 4-Ethoxyquinazoline (CDB005712)

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Record Information
Version1.0
Created at2020-04-27 16:48:08 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005712
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Ethoxyquinazoline
Description4-Ethoxyquinazoline or 4-ethoxy-1,3-diazanaphthalene is an ethoxy derivative of quinazoline. It 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. Quinazoline or 1,3-diazanaphthalene is one of four isomers of benzodiazines with both nitrogen atoms in one ring. 4-Ethoxyquinazoline is one of several structural isomers of ethoxyquinazoline wherein the ethoxy group is substituted at different positions of quinazoline. Ethoxyquinazolines are found in cannabis smoke. 4-Ethoxyquinazoline is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H10N2O
Average Molecular Weight174.2
Monoisotopic Molecular Weight174.0793
IUPAC Name4-ethoxyquinazoline
Traditional Name4-ethoxyquinazoline
CAS Registry NumberNot Available
SMILES
CCOC1=NC=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H10N2O/c1-2-13-10-8-5-3-4-6-9(8)11-7-12-10/h3-7H,2H2,1H3
InChI KeyKHYIWRGNPLBXDS-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
  • Alkyl aryl ether
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • 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
logP2.41ALOGPS
logP2.22ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.33 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 Compound589708
PDB IDBK9
ChEBI IDNot Available
References
General ReferencesNot Available