Showing Compound Card for 2-Pyridinecarboxylic acid, 5-methyl- (CDB005684)

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Record Information
Version1.0
Created at2020-04-27 16:45:21 UTC
Updated at2021-01-04 18:49:08 UTC
CannabisDB IDCDB005684
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Pyridinecarboxylic acid, 5-methyl-
Description5-Methylpicolinic acid or 5-Methylpyridine-2-carboxylic acid is a methylated derivative of picolinic acid. It belongs to the class of organic compounds known as 5-alkyl-2-carboxypyridines. These are pyridine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring. 5-Methylpicolinic acid is one of four structural isomers of methylpicolinic acid wherein the methyl group is substituted at C-3, C-4, C-5 and C-6 of the pyridine ring. Picolinic acid exists as a white or slightly yellowish solid that is soluble in water. Methylpicolinic acids are found in marijuana (cannabis) smoke. 5-Methylpicolinic acid is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-MethylpicolinateGenerator
Chemical FormulaC7H7NO2
Average Molecular Weight137.14
Monoisotopic Molecular Weight137.0477
IUPAC Name5-methylpyridine-2-carboxylic acid
Traditional Name5-methylpyridine-2-carboxylic acid
CAS Registry Number4434-13-3
SMILES
CC1=CN=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C7H7NO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
InChI KeyHWMYXZFRJDEBKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct Parent5-alkyl-2-carboxypyrimidines
Alternative Parents
Substituents
  • 5-alkyl-2-carboxypyrimidine
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP0.53ALOGPS
logP-0.19ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)1.15ChemAxon
pKa (Strongest Basic)5.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.83 m³·mol⁻¹ChemAxon
Polarizability13.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Pyridinecarboxylic acid, 5-methyl-, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID172750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound199575
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available