Showing Compound Card for 2-Pyridine carboxamide (CDB005578)

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Record Information
Version1.0
Created at2020-04-27 16:34:35 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005578
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Pyridine carboxamide
Description2-Pyridine carboxamide, also known as picolinamide, 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 is the monocarboxylic acid amide derivative of picolinic acid. 2-Pyridine carboxamide is a strongly basic compound. 2-Pyridine carboxamide is a constituent of marijuana smoke ( Ref:DOI ). 2-Pyridine carboxamide is formed during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Aminocarbonyl-pyridineChEBI
2-CarbamoylpyridineChEBI
2-PyridinecarboxamideChEBI
alpha-PicolinamideChEBI
Picolinic acid amideChEBI
PicolinoylamideChEBI
a-PicolinamideGenerator
Α-picolinamideGenerator
Picolinate amideGenerator
Chemical FormulaC6H6N2O
Average Molecular Weight122.13
Monoisotopic Molecular Weight122.048
IUPAC Namepyridine-2-carboximidic acid
Traditional Namepyridine-2-carboxamide
CAS Registry Number39194-75-7
SMILES
OC(=N)C1=CC=CC=N1
InChI Identifier
InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
InChI KeyIBBMAWULFFBRKK-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
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • 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 Descriptors
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
logP0.03ALOGPS
logP0.64ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)6.73ChemAxon
pKa (Strongest Basic)4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area56.97 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.54 m³·mol⁻¹ChemAxon
Polarizability11.83 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-Pyridine carboxamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pyridine carboxamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pyridine carboxamide, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pyridine carboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i3-9600000000-929fdbfe91e0c318858fSpectrum
Predicted GC-MS2-Pyridine carboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pyridine carboxamide, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pyridine carboxamide, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, positivesplash10-00di-0900000000-3aa3f3dcbd35436e2b952020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, positivesplash10-056s-9700000000-bd1f61985a3560a9bdb82020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, positivesplash10-004i-9000000000-a9adc101d1646d1ca1432020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, positivesplash10-004i-9000000000-4cdf84a4de8d26a1a3622020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 50V, positivesplash10-004i-9000000000-77af5ea03f2e4fa04bed2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00di-0900000000-c7fed7672bc78f1afa552020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00di-0900000000-2b2360ef298945e4d7dc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00di-1900000000-f477073f075e3b44135d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00di-2900000000-8ad7893cac64a98d9af82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00di-3900000000-858e7d8d2197ac19a84d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-006t-9700000000-00916b1ce34c468702fb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0002-9100000000-b054ed901ceeee0d18e12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-9000000000-cee68092946106ef782f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0002-9000000000-7192deff21cc549b68242020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-002b-9000000000-b03473611667395045af2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0fba-9000000000-75897b37e61a4778c5932020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-0a4i-1900000000-5084bd715db6745d29342020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-004i-9000000000-c4bde291827937c0cb8b2020-07-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256533
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14342
KEGG Compound IDC01950
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8200
References
General ReferencesNot Available