Showing Compound Card for 3-Methylpyridine (CDB005375)

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Record Information
Version1.0
Created at2020-04-27 16:14:19 UTC
Updated at2021-01-04 20:37:42 UTC
CannabisDB IDCDB005375
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methylpyridine
Description3-Methylpyridine, C6H7N, also known as beta-picoline or 3-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. Like pyridine, 3-methylpyridine is a weak base and colorless liquid that is soluble in alcohol and water. It has a green-earthy, hazelnut-nutty odor and is found in beer, coffee, whiskey, orange pericarp oil and tea leaf ( Ref:DOI ). It is a precursor to pyridine derivatives that have applications in the pharmaceutical and agricultural industries. 3-Methylpyridine is the main precursor to niacin, one of the B vitamins. 3-Methylpyridine is produced industrially by the reaction of acrolein with ammonia. Pyridine derivatives (including 3-methylpyridine) are environmental contaminants, generally associated with processing fossil fuels, such as oil, shale gases or coal ( Ref:DOI ).  They are also found in the soluble fractions of crude oil spills and detected at legacy wood treatment sites. The high-water solubility of 3-methyl pyridine increases the potential for the compound to contaminate water sources. 3-methyl pyridine is biodegradable, although it degrades more slowly and volatilizes more readily from water samples than either 2-methyl- or 4-methyl-pyridine ( Ref:DOI ).  3-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
Synonyms
ValueSource
3-MepyChEBI
3-PicolineChEBI
beta-PicolineChEBI
m-MethylpyridineChEBI
m-PicolineChEBI
b-PicolineGenerator
Β-picolineGenerator
Chemical FormulaC6H7N
Average Molecular Weight93.13
Monoisotopic Molecular Weight93.0578
IUPAC Name3-methylpyridine
Traditional Name3-methylpyridine
CAS Registry Number108-99-6
SMILES
CC1=CN=CC=C1
InChI Identifier
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChI KeyITQTTZVARXURQS-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:

Role

Industrial application:

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
logP1.11ALOGPS
logP1.27ChemAxon
logS0.33ALOGPS
pKa (Strongest Basic)5.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability10.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-5fb57b3d6b75f2db13ceSpectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-66864d74d8303f94af13Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-6547e160a6da43a20e11Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-759c5b98b6c617c91a18Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f5d09461ea2a38433f8fSpectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-5fb57b3d6b75f2db13ceSpectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-66864d74d8303f94af13Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-6547e160a6da43a20e11Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-759c5b98b6c617c91a18Spectrum
GC-MS3-Methylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-f5d09461ea2a38433f8fSpectrum
Predicted GC-MS3-Methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-f6fe3e5eff0b70caf9dfSpectrum
Predicted GC-MS3-Methylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-002f-9000000000-cd9c86e8e1509d8691ac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-dca4dbfeb3fd9d6723712021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0006-9000000000-a779bb95300133cc49692021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-3ec3829581db715ed2a42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0006-9000000000-c71db157914608ef8bef2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-002f-9000000000-09247933683d0520b05f2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-e1e55a4a73fed66115402015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-2bd650731ad9e55181092015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-55acc7495020901c24ef2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-5d5495ca47309e6ea21c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d85c0691680bf01565ed2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-487e134234972a5ca7c02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-dd74f41efa97537d70c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9000000000-d1804d757cfdefdbc8272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-437c0b398a6831a28ccd2021-09-22View 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, Negativesplash10-00kf-9000000000-6bcf220724a1cffc08052021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0061887
DrugBank IDDB01996
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004416
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methylpyridine
METLIN IDNot Available
PubChem Compound7970
PDB IDNot Available
ChEBI ID39922
References
General ReferencesNot Available