Showing Compound Card for 1,4-Dimethylaminopyridine (CDB005973)

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Record Information
Version1.0
Created at2020-04-27 17:16:13 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005973
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,4-Dimethylaminopyridine
Description1,4-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. 1,4-Dimethylaminopyridine is a very strong basic compound (based on its pKa). 1,4-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 NameN1,N4-dimethyl-1,2-dihydropyridine-1,4-diamine
Traditional NameN1,N4-dimethyl-2H-pyridine-1,4-diamine
CAS Registry NumberNot Available
SMILES
CNN1CC=C(NC)C=C1
InChI Identifier
InChI=1S/C7H13N3/c1-8-7-3-5-10(9-2)6-4-7/h3-5,8-9H,6H2,1-2H3
InChI KeyBWZHKRSSCFRVIE-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
  • Alkylhydrazine
  • Azacycle
  • Enamine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Amine
  • 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-0.41ALOGPS
logP-0.86ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)7.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area27.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.03 m³·mol⁻¹ChemAxon
Polarizability15.84 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 ID11354946
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22337914
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available