Showing Compound Card for 4-propenylpyridine (CDB006135)

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Record Information
Version1.0
Created at2020-06-15 21:23:13 UTC
Updated at2021-01-06 19:07:04 UTC
CannabisDB IDCDB006135
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-propenylpyridine
Description4-Propenylpyridine 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. 4-Propenylpyridine is a moderately basic compound (based on its pKa). 4- Propenylpyridine is a colorless to pale yellow clear liquid and has a green, fruity taste. 4-Propenylpyridine 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 FormulaC8H9N
Average Molecular Weight119.17
Monoisotopic Molecular Weight119.0735
IUPAC Name4-(prop-1-en-1-yl)pyridine
Traditional Name4-(prop-1-en-1-yl)pyridine
CAS Registry NumberNot Available
SMILES
CC=CC1=CC=NC=C1
InChI Identifier
InChI=1S/C8H9N/c1-2-3-8-4-6-9-7-5-8/h2-7H,1H3
InChI KeyPWZRAFPNQSAEBD-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP2.14ALOGPS
logP1.88ChemAxon
logS-0.72ALOGPS
pKa (Strongest Basic)5.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.26 m³·mol⁻¹ChemAxon
Polarizability13.69 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 ID58191324
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54212640
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available