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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:39 UTC
Update Date2018-05-19 23:36:05 UTC
HMDB IDHMDB0061888
Secondary Accession Numbers
  • HMDB61888
Metabolite Identification
Common Name2-Methylpyridine
Description2-Methylpyridine, or 2-picoline, is the compound described with formula C6H7N. 2-Picoline is a colorless liquid that has an unpleasant odor similar to pyridine. Pyridines including 2-picoline are most crudely prepared by the reaction of acetylene and hydrogen cyanide.
Structure
Thumb
Synonyms
ValueSource
2-MepyChEBI
2-PicolineChEBI
alpha-PicolineChEBI
O-MethylpyridineChEBI
O-PicolineChEBI
a-PicolineGenerator
α-picolineGenerator
Chemical FormulaC6H7N
Average Molecular Weight93.1265
Monoisotopic Molecular Weight93.057849229
IUPAC Name2-methylpyridine
Traditional Nameα-methylpyridine
CAS Registry Number109-06-8
SMILES
CC1=NC=CC=C1
InChI Identifier
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
InChI KeyBSKHPKMHTQYZBB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 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
Water Solubility202 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fe72c25d1009b547235fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b3226bb92643c265010aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-30ce30016e1d6ff093c4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-fe72c25d1009b547235fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b3226bb92643c265010aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-30ce30016e1d6ff093c4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-50af54ea2b31ccd52637View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-429c60d042b13dee3f46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-066cbced4cb7fa00c5e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-140522b8a5b540c862d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-4a05504f1b23666665c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-6c174dac59b2b8a7f9a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-665c9d9b722ba2305e50View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Haviv F, DeNet RW, Michaels RJ, Ratajczyk JD, Carter GW, Young PR: 2-[(Phenylthio)methyl]pyridine derivatives: new antiinflammatory agents. J Med Chem. 1983 Feb;26(2):218-22. [PubMed:6827539 ]
  2. Wikipedia [Link]
  3. Robert Osborne, Kevin D. Bailey, 'Preparation of 2-chloro-5-methylpyridine.' U.S. Patent US4612377, issued September, 1984. [Link]
  4. Dev D. Suresh, Robert DiCosimo, Richard Loiseau, Maria S. Friedrich, Hsiao-Chiung Szabo, 'Preparation of 3-methylpyridine from 2-methylglutaronitrile.' U.S. Patent US5066809, issued June, 1985. [Link]