Showing Compound Card for 2-Methylpyridine (CDB005350)

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Record Information
Version1.0
Created at2020-04-27 16:11:25 UTC
Updated at2021-01-04 20:37:39 UTC
CannabisDB IDCDB005350
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylpyridine
Description2-Methylpyridine, C6H7N, also known as 2-picoline, alpha-picoline or 2-mepy, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.  2-Methylpyridine is a faintly yellow-green clear liquid, miscible in water, that has an unpleasant odor like pyridine. 2-Methylpyridine is a strong basic compound with a bitter and sweat taste. 2-Methylpyridine has been detected in corns and tea. This could make 2-methylpyridine a potential biomarker for the consumption of these foods. Pyridines including 2-Methylpyridine are crudely prepared by reacting acetylene and hydrogen cyanide. It is used as a precursor in the production of  vinylpyridine and the agrichemical nitrapyrin to prevent loss of ammonia from fertilizers ( Ref:DOI ). It is degraded by microorganisms, particularly Arthrobacter¬†sp. strain R1 (ATTC strain number 49987; PMID:¬†10466198). 2-Methylpyridine is also a constituent of cannabis smoke. It is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-MepyChEBI
2-PicolineChEBI
alpha-PicolineChEBI
O-MethylpyridineChEBI
O-PicolineChEBI
a-PicolineGenerator
Α-picolineGenerator
2-Picolinium bromideMeSH
Chemical FormulaC6H7N
Average Molecular Weight93.13
Monoisotopic Molecular Weight93.0578
IUPAC Name2-methylpyridine
Traditional Nameα-methylpyridine
CAS Registry Number109-06-8
SMILES
CC1=CC=CC=N1
InChI Identifier
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChI KeyBSKHPKMHTQYZBB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

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
logP1.25ALOGPS
logP0.89ChemAxon
logS0.34ALOGPS
pKa (Strongest Basic)5.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.49 m³·mol⁻¹ChemAxon
Polarizability10.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylpyridine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-fe72c25d1009b547235fSpectrum
GC-MS2-Methylpyridine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b3226bb92643c265010aSpectrum
GC-MS2-Methylpyridine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-30ce30016e1d6ff093c4Spectrum
GC-MS2-Methylpyridine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-fe72c25d1009b547235fSpectrum
GC-MS2-Methylpyridine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b3226bb92643c265010aSpectrum
GC-MS2-Methylpyridine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-30ce30016e1d6ff093c4Spectrum
Predicted GC-MS2-Methylpyridine , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-50af54ea2b31ccd52637Spectrum
Predicted GC-MS2-Methylpyridine , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-429c60d042b13dee3f462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-066cbced4cb7fa00c5e52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-140522b8a5b540c862d42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-4a05504f1b23666665c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-6c174dac59b2b8a7f9a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-665c9d9b722ba2305e502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-eef4c1f804c025cbb9782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-28e713e4d1700d9d0a8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-06a3d6ebd346da1f3fd22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9000000000-161a475ddb662babf1d52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-a22ea7d81cb55466a0482021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061888
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004399
KNApSAcK IDNot Available
Chemspider ID13839199
KEGG Compound IDC14447
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-methylpyridine
METLIN IDNot Available
PubChem Compound7975
PDB IDNot Available
ChEBI ID50415
References
General ReferencesNot Available