Showing Compound Card for 1,2-Dimethylpyrazine (CDB006004)

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Record Information
Version1.0
Created at2020-04-27 17:19:22 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB006004
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2-Dimethylpyrazine
Description1,2-Dimethylpyrazine belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. 1,2-Dimethylpyrazine is a very strong basic compound (based on its pKa). 1,2-Dimethylpyrazine 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 FormulaC6H8N2
Average Molecular Weight108.14
Monoisotopic Molecular Weight108.0687
IUPAC Name1,2-dimethyl-1H-pyrazine
Traditional Name1,2-dimethylpyrazine
CAS Registry NumberNot Available
SMILES
CN1C=C=NC=C1C
InChI Identifier
InChI=1S/C6H8N2/c1-6-5-7-3-4-8(6)2/h4-5H,1-2H3
InChI KeyGCGNRKRTBMUFMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Enamine
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.71ALOGPS
logP1.01ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)6.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area15.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.02 m³·mol⁻¹ChemAxon
Polarizability11.5 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89089115
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available