Showing Compound Card for Propylpyridine (CDB005359)

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Record Information
Version1.0
Created at2020-04-27 16:12:46 UTC
Updated at2021-01-04 20:37:40 UTC
CannabisDB IDCDB005359
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePropylpyridine
Description2-Propylpyridine, also known as conyrin or pyridine,1-propyl, 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-Propylpyridine is a propylated derivative of pyridine. 2-Propylpyridine is a strong basic compound with a fatty, green, and nutty taste. Pyridine is a highly flammable, weakly alkaline colorless to pale yellow clear liquid. It is slightly miscible in water, miscible in alcohol and has a distinctive, unpleasant green fatty roasted tobacco nutty odor. While pyridine is colorless, older or impure samples can appear yellow. It is found in oatmeal, sesame seeds, roasted lamb fat and boiled beef ( Ref:DOI ). It is a food additive. 2-Propylpyridine is also a constituent of cannabis smoke. It is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propyl-pyridineHMDB
1-(2-Pyridyl)propaneHMDB
1-Propyl-pyridineHMDB
2-N-PropylpyridineHMDB
ConyrinHMDB
ConyrineHMDB
PYRIDINE, 1-propylHMDB
Chemical FormulaC8H11N
Average Molecular Weight121.18
Monoisotopic Molecular Weight121.0891
IUPAC Name2-propylpyridine
Traditional Namepropazin
CAS Registry Number622-39-9
SMILES
CCCC1=CC=CC=N1
InChI Identifier
InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
InChI KeyOIALIKXMLIAOSN-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point2 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.41ALOGPS
logP2.03ChemAxon
logS-0.6ALOGPS
pKa (Strongest Basic)5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability14.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPropylpyridine, non-derivatized, GC-MS Spectrumsplash10-002f-9100000000-bb436ec56de430e8e083Spectrum
GC-MSPropylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-b313f35a38191d1cb5a4Spectrum
GC-MSPropylpyridine, non-derivatized, GC-MS Spectrumsplash10-002f-9100000000-bb436ec56de430e8e083Spectrum
GC-MSPropylpyridine, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-b313f35a38191d1cb5a4Spectrum
Predicted GC-MSPropylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-658bec2bc677569e764eSpectrum
Predicted GC-MSPropylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-00di-0900000000-03290763d971604e5bae2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-00di-1900000000-8ca270844e74986f7ff22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-00dl-6900000000-cfa6c9120472749b338d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0006-9300000000-0ed1e251b7e53aa8f9162020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0006-9000000000-eecb5a1de73efb4c89702020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0006-9000000000-1d10d6e487120f1b44222020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0006-9000000000-096908e3a499d18d3ba52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-0006-9000000000-205c2863f5de7f6b1e7d2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-3667f58350bc82fa60b82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-2fe31a391096176a7d2b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-db60b5f87770cfef05e92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-09f338d275b8109764412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-cf3d9233a3a326d1d3cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-9200000000-62826fc8fcf92b4e10902016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-8f85e2485b238c6e442b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9200000000-6dc1ffff8a4d876236d82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-9000000000-8df2125b2d53ad1ac31e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-300e5678301fe5e998c42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-9e67057b42c6f6137f1f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r6-9000000000-160651b01ff8cb63215b2021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032497
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010145
KNApSAcK IDNot Available
Chemspider ID62530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69320
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available