Showing Compound Card for 1-Ethylpyrazine (CDB006002)

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Record Information
Version1.0
Created at2020-04-27 17:19:10 UTC
Updated at2021-01-22 17:44:17 UTC
CannabisDB IDCDB006002
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Ethylpyrazine
Description2-Ethylpyrazine, also known as fema 3281 or moldin, belongs to the class of organic compounds known as pyrazines. It is the ethylated derivative of pyrazine at position 2. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that contains two nitrogen atoms, at positions 1 and 4, and four carbon atoms. Dimethylpyrazine is a moderately basic compound (based on its pKa). It is an almond, butter, and caramel tasting compound and it has been detected, but not quantified, in several different foods, such as soybeans, nuts, green vegetables, cereals and cereal products, and tortilla chips. Dimethylpyrazine is a component of the aroma of roasted sesame seeds. Alkylpyrazines are also formed during the cooking of some foods via the Maillard reaction. Dimethylpyrazine has also been detected in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ). 2,3-Dimethylpyrazine is also a constituent of cannabis smoke and is volatilized during the combustion of cannabis (Ref: Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H8N2
Average Molecular Weight108.14
Monoisotopic Molecular Weight108.0687
IUPAC Name1-ethyl-1H-pyrazine
Traditional Name1-ethylpyrazine
CAS Registry NumberNot Available
SMILES
CCN1C=CN=C=C1
InChI Identifier
InChI=1S/C6H8N2/c1-2-8-5-3-7-4-6-8/h3,5-6H,2H2,1H3
InChI KeyWGBAZQGMKBMFEL-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
logP0.7ALOGPS
logP1.16ChemAxon
logS-0.85ALOGPS
pKa (Strongest Basic)6.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area15.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.95 m³·mol⁻¹ChemAxon
Polarizability11.47 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 Compound90886126
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]