Showing Compound Card for N-Furfurylnornicotine (CDB006032)

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Record Information
Version1.0
Created at2020-04-27 17:22:32 UTC
Updated at2021-01-05 16:37:38 UTC
CannabisDB IDCDB006032
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Furfurylnornicotine
DescriptionN-Furfurylnornicotine also known as 3-[1-(furan-2-yl)pyrrolidin-2-yl]pyridine is a derivative of nornicotine. Nornicotine is an alkaloid found in various plants including Nicotiana tabacum, the tobacco plant. N-Furfurylnornicotine is a strong basic compound (based on its pKa). N-Furfurylnornicotine is also formed during the combustion of cannabis and it can be found in cannabis smoke.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H14N2O
Average Molecular Weight214.27
Monoisotopic Molecular Weight214.1106
IUPAC Name3-[1-(furan-2-yl)pyrrolidin-2-yl]pyridine
Traditional Name3-[1-(furan-2-yl)pyrrolidin-2-yl]pyridine
CAS Registry NumberNot Available
SMILES
C1CC(N(C1)C1=CC=CO1)C1=CN=CC=C1
InChI Identifier
InChI=1S/C13H14N2O/c1-4-11(10-14-7-1)12-5-2-8-15(12)13-6-3-9-16-13/h1,3-4,6-7,9-10,12H,2,5,8H2
InChI KeyNMCFBUGVYDZZIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrrolidinylpyridines
Direct ParentPyrrolidinylpyridines
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • Dialkylarylamine
  • Heteroaromatic compound
  • Pyrrolidine
  • Furan
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen 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
logP2.7ALOGPS
logP2.28ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.27 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.92 m³·mol⁻¹ChemAxon
Polarizability23.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available