Showing Compound Card for 2,4-Dimethylpyridine (CDB005355)

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Record Information
Version1.0
Created at2020-04-27 16:11:56 UTC
Updated at2021-01-04 20:37:39 UTC
CannabisDB IDCDB005355
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,4-Dimethylpyridine
Description2,4-Dimethylpyridine, (CH3)2C5H3N, a heterocyclic organic compound also known as 2,4-lutidene, 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. It is one of several dimethyl-substituted derivatives of pyridine, referred to as lutidines. 2,4-Dimethylpyridine is a strongly basic compound. It is a colorless liquid with mildly basic properties and a pungent, noxious odor. The compound is used as a food additive. It is produced industrially by extraction from coal tars ( Ref:DOI ). Although pyridine is an excellent source of carbon, nitrogen, and energy for certain microorganisms, methylation significantly retards degradation of the pyridine ring. Many methylated pyridines are slowly degraded from soil ( Ref:DOI ). 2,4-Dimethylpyridine is a constituent of marijuana smoke ( Ref:DOI ). 2,4-Dimethylpyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,4-Dimethyl-pyridineHMDB
2,4-LutideneHMDB
2,4-LutidineHMDB
alpha,gamma-DimethylpyridineHMDB
alpha,Laquo gammaraquo -dimethylpyridineHMDB
Chemical FormulaC7H9N
Average Molecular Weight107.15
Monoisotopic Molecular Weight107.0735
IUPAC Name2,4-dimethylpyridine
Traditional Name2,4-dimethylpyridine
CAS Registry Number108-47-4
SMILES
CC1=CC(C)=NC=C1
InChI Identifier
InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
InChI KeyJYYNAJVZFGKDEQ-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 DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-64 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility350 mg/mL at 25 °CNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.82ALOGPS
logP1.4ChemAxon
logS-0.12ALOGPS
pKa (Strongest Basic)6.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.53 m³·mol⁻¹ChemAxon
Polarizability12.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2,4-Dimethylpyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9800000000-bba5b3e22cdbde808c49Spectrum
GC-MS2,4-Dimethylpyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9800000000-bba5b3e22cdbde808c49Spectrum
Predicted GC-MS2,4-Dimethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9700000000-ec413a58b51066105c77Spectrum
Predicted GC-MS2,4-Dimethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-72fe636b4e34eb0a493f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-0505f75ffae93081a14f2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9100000000-a251a3b568efa34a293d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-c1e1b5d1f2245ef778062015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-5d9c2e825b3b600910242015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-7c2ae15892091f7a5bca2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9500000000-9028a9d1d26ba9a2ac3f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-94f0026239e7c9eac1512021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9300000000-bf377e3224e28209df6e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-f195cb4fcbd26d8dbbb92021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032244
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009331
KNApSAcK IDNot Available
Chemspider ID21132380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7936
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available