Showing Compound Card for 3-Methoxypyridine (CDB005445)

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Record Information
Version1.0
Created at2020-04-27 16:21:18 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005445
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methoxypyridine
Description3-Methoxypyridine 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. 3-Methoxypyridine is a strongly basic compound. 3-Methoxypyridine can be found in tea, which makes it a potential biomarker for the consumption of tea. 3-Methoxypyridine 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 FormulaC6H7NO
Average Molecular Weight109.13
Monoisotopic Molecular Weight109.0528
IUPAC Name3-methoxypyridine
Traditional Name3-methyoxypyridine
CAS Registry Number7295-76-3
SMILES
COC1=CN=CC=C1
InChI Identifier
InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
InChI KeyUMJSCPRVCHMLSP-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
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen 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
logP0.89ALOGPS
logP0.6ChemAxon
logS0.48ALOGPS
pKa (Strongest Basic)4.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.36 m³·mol⁻¹ChemAxon
Polarizability11.14 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, Positivesplash10-03di-0900000000-6a41285c8fb75706cea72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-ec8a3a1b1f60c81f73d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-9000000000-4d60b20e408e044bc6d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-38111d7b63faf9823ede2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-5ac616cf32f58077a06b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-9000000000-2fb177ba618d57c6c1c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-875d8abd6f6773a406342021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-8900000000-876bfa9c1b7d06b677a22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-20b0c32e6021f84575aa2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c89e2460dc3caf4abe052021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9100000000-dfd504accd21516e74e22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w5i-9000000000-41968634ac8d49c554e02021-10-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0302400
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004414
KNApSAcK IDC00050701
Chemspider ID22179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23719
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available