Showing Compound Card for 2,5-Diethylpyrazine (CDB005430)

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Record Information
Version1.0
Created at2020-04-27 16:19:47 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005430
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,5-Diethylpyrazine
Description2,5-Diethylpyrazine, an alkylpyrazine, is a diethylated derivative of pyridine and belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2,5-Diethylpyrazine, a strongly basic compound, is soluble in alcohol and possibly soluble in water. It has a nutty hazelnut flavor and has been quantified in coffee  and peanuts and detected in roasted sesame seeds ( Ref:DOI ). This could make 2,5-diethylpyrazine a potential biomarker for the consumption of these foods. It is a heterocyclic aromatic compound found in cannabis smoke. 2,5-Diethylpyrazine is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Diethyl-pyrazineHMDB
Chemical FormulaC8H12N2
Average Molecular Weight136.19
Monoisotopic Molecular Weight136.1
IUPAC Name2,5-diethylpyrazine
Traditional Name2,5-diethylpyrazine
CAS Registry Number13238-84-1
SMILES
CCC1=CN=C(CC)C=N1
InChI Identifier
InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
InChI KeyWAVOLMBVDCRBGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
logP1.61ALOGPS
logP1.2ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)1.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.18 m³·mol⁻¹ChemAxon
Polarizability15.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-5900000000-b101bc0ff7357fe2bfa3Spectrum
Predicted GC-MS2,5-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,5-Diethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-634b57f785448ae1dee92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-2b20f6d0a916766e1dc92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9100000000-b971f8822bc4d82c9a922015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e263f8b2266d5f3a120d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-53433487cedcd45d69c12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldi-9400000000-37ebd251610c8978c9862015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-db39345445e15196785f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-4c76e883b89db11b51762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9000000000-cc3d37a7f8d2d3a2e8ee2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-560d709635c029cd0cba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-48026b957059c1ded2b82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0i2c-9300000000-27f961d8b7a399f575de2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0036808
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015754
KNApSAcK IDNot Available
Chemspider ID24033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25797
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available