Showing Compound Card for N-Methoxypyridin-4-amine (CDB005974)

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Record Information
Version1.0
Created at2020-04-27 17:16:19 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005974
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Methoxypyridin-4-amine
DescriptionN-Methoxypyridin-4-amine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. N-Methoxypyridin-4-amine is a very strong basic compound (based on its pKa). N-Methoxypyridin-4-amine 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 FormulaC6H8N2O
Average Molecular Weight124.14
Monoisotopic Molecular Weight124.0637
IUPAC NameN-methoxy-1,4-dihydropyridin-4-imine
Traditional NameN-methoxy-1H-pyridin-4-imine
CAS Registry NumberNot Available
SMILES
CON=C1C=CNC=C1
InChI Identifier
InChI=1S/C6H8N2O/c1-9-8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)
InChI KeyBCHJWDTWPFGTGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • N-organohydroxylamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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
logP0.12ALOGPS
logP0.66ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)7.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.62 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.92 m³·mol⁻¹ChemAxon
Polarizability12.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID19121925
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22899280
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available