Showing Compound Card for 2-Methylpyridine-4-carboxamide (CDB005584)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:35:11 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005584
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylpyridine-4-carboxamide
Description2-Methylpyridine-4-carboxamide belongs to the class of organic compounds known as pyridine carboxamides. Pyridine carboxamides are compounds containing a pyridine ring bearing a carboxamide. A pyridine carboxamide that is the monocarboxylic acid amide derivative of picolinic acid. 2-Methylpyridine-4-carboxamide is a strongly basic compound. 2-Methylpyridine-4-carboxamide is one of several structural isomers of methylpyridine carboxamide which is substituted by one methyl group and one carboxamide functional group at different positions. Methylpyridine carboxamide compounds are found in marijuana smoke ( Ref:DOI ). 2-Methylpyridine-4-carboxamide is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H8N2O
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.0637
IUPAC Name2-methylpyridine-4-carboxamide
Traditional Name2-methylpyridine-4-carboxamide
CAS Registry Number19354-04-2
SMILES
CC1=NC=CC(=C1)C(N)=O
InChI Identifier
InChI=1S/C7H8N2O/c1-5-4-6(7(8)10)2-3-9-5/h2-4H,1H3,(H2,8,10)
InChI KeyBRSYTDWQLDZUPF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP0.1ALOGPS
logP-0.26ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.57 m³·mol⁻¹ChemAxon
Polarizability13.88 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-Methylpyridine-4-carboxamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methylpyridine-4-carboxamide, 2 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 ID509242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound585849
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available