Showing Compound Card for 4-Methylpyridine-2-carboxamide (CDB006001)

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Record Information
Version1.0
Created at2020-04-27 17:19:04 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB006001
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Methylpyridine-2-carboxamide
Description4-methylpyridine-2-carboxamide belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide. 4-methylpyridine-2-carboxamide is a moderately basic compound (based on its pKa). 4-methylpyridine-2-carboxamide is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H8N2O
Average Molecular Weight136.15
Monoisotopic Molecular Weight136.0637
IUPAC Name4-methylpyridine-2-carboxamide
Traditional Name4-methylpyridine-2-carboxamide
CAS Registry Number54089-04-2
SMILES
CC1=CC(=NC=C1)C(N)=O
InChI Identifier
InChI=1S/C7H8N2O/c1-5-2-3-9-6(4-5)7(8)10/h2-4H,1H3,(H2,8,10)
InChI KeyVEDSTRYKPBORIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxamides
Alternative Parents
Substituents
  • Pyridinecarboxamide
  • 2-heteroaryl carboxamide
  • Methylpyridine
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen 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
logP0.21ALOGPS
logP0.51ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)14.17ChemAxon
pKa (Strongest Basic)1.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability13.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID9674026
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11499224
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available