Showing Compound Card for Pyrazine, 2-methoxy-3-propyl (CDB006052)

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Record Information
Version1.0
Created at2020-04-27 17:24:33 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006052
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePyrazine, 2-methoxy-3-propyl
Description2-Methoxy-3-propylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. 2-methoxy-3-propylpyrazine is a moderately basic compound (based on its pKa). 2-Methoxy-3-propylpyrazine has aa earthy, bell pepper, raw potato odour. 2-Methoxy-3-propylpyrazine 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 FormulaC8H12N2O
Average Molecular Weight152.2
Monoisotopic Molecular Weight152.095
IUPAC Name2-methoxy-3-propylpyrazine
Traditional Name2-methoxy-3-propylpyrazine
CAS Registry Number25680-57-3
SMILES
CCCC1=NC=CN=C1OC
InChI Identifier
InChI=1S/C8H12N2O/c1-3-4-7-8(11-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
InChI KeyWPWBOFKCKQCZIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentMethoxypyrazines
Alternative Parents
Substituents
  • Methoxypyrazine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • 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
logP2.09ALOGPS
logP1.25ChemAxon
logS-0.4ALOGPS
pKa (Strongest Basic)1.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.34 m³·mol⁻¹ChemAxon
Polarizability16.55 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 ID460429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528308
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available