Showing Compound Card for 2-Sec-butylpyridine (CDB005934)

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Record Information
Version1.0
Created at2020-04-27 17:11:12 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005934
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Sec-butylpyridine
Description2-Sec-butylpyridine also known as 2-(1-METHYLPROPYL)-PYRIDINE, 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. 2-Sec-butylpyridine is a moderately basic compound (based on its pKa). 2-Sec-butylpyridine 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 FormulaC9H13N
Average Molecular Weight135.21
Monoisotopic Molecular Weight135.1048
IUPAC Name2-(butan-2-yl)pyridine
Traditional Name2-(sec-butyl)pyridine
CAS Registry Number6304-23-0
SMILES
CCC(C)C1=CC=CC=N1
InChI Identifier
InChI=1S/C9H13N/c1-3-8(2)9-6-4-5-7-10-9/h4-8H,3H2,1-2H3
InChI KeyYRVJJJKVAKFOJV-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
logP2.71ALOGPS
logP2.58ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.3 m³·mol⁻¹ChemAxon
Polarizability16.13 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 ID208126
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound238302
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available