Showing Compound Card for 4-Methoxy-2-methylpyridine (CDB005449)

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Record Information
Version1.0
Created at2020-04-27 16:21:42 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005449
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Methoxy-2-methylpyridine
Description4-Methoxy-2-methylpyridine is a methylated derivative of 4-methoxypyridine and belongs to the class of organic compounds known as alkyl aryl ethers and derivatives. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R', where R is an alkyl group and R' is an aryl group. 2-Methoxy-3-methylpyridine is a weakly basic compound. 4-Methoxypyridine is a clear colorless to slightly yellow liquid. 4-Methoxy-2-methylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H9NO
Average Molecular Weight123.16
Monoisotopic Molecular Weight123.0684
IUPAC Name4-methoxy-2-methylpyridine
Traditional Name4-methoxy-2-methylpyridine
CAS Registry Number24103-75-1
SMILES
COC1=CC(C)=NC=C1
InChI Identifier
InChI=1S/C7H9NO/c1-6-5-7(9-2)3-4-8-6/h3-5H,1-2H3
InChI KeyMWVSSYOXUWYVTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Methylpyridine
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.59ALOGPS
logP0.73ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)7.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.96 m³·mol⁻¹ChemAxon
Polarizability13.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 ID3925015
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4737758
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available