Showing Compound Card for 4,4-dimethylaminopyridine (CDB005966)

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Record Information
Version1.0
Created at2020-04-27 17:15:30 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005966
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4,4-dimethylaminopyridine
Description4,4-Dimethylaminopyridine belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. 4,4-Dimethylaminopyridine is a very strong basic compound (based on its pKa). 4,4-Dimethylaminopyridine 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 FormulaC7H13N3
Average Molecular Weight139.2
Monoisotopic Molecular Weight139.1109
IUPAC NameN'4,N4-dimethyl-3,4-dihydropyridine-4,4-diamine
Traditional NameN'4,N4-dimethyl-3H-pyridine-4,4-diamine
CAS Registry NumberNot Available
SMILES
CNC1(CC=NC=C1)NC
InChI Identifier
InChI=1S/C7H13N3/c1-8-7(9-2)3-5-10-6-4-7/h3,5-6,8-9H,4H2,1-2H3
InChI KeyQJNLUNBGDFUULX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridines
Alternative Parents
Substituents
  • Dihydropyridine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP-0.22ALOGPS
logP-0.075ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)8.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.95 m³·mol⁻¹ChemAxon
Polarizability15.29 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 ID29332133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86589049
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available