Showing Compound Card for Methylpyrazine (CDB005361)

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Record Information
Version1.0
Created at2020-04-27 16:12:58 UTC
Updated at2021-01-04 20:37:40 UTC
CannabisDB IDCDB005361
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylpyrazine
Description2-Methyl-pyrazine, also known as methylpyrazine, 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. Methylpyrazine is a moderately basic compound that is a colorless to pale yellow clear liquid.  Methylpyrazine has a nutty, brown, roasted, musty, astringent taste and nutty, brown, nut skin, musty, pyrazine and earthy odor ( Ref:DOI ). Methylpyrazine is found in highest concentration in kohlrabis and is a volatile odorant in roasted sesame seed oil ( Ref:DOI ). Methylpyrazine has also been detected in milk and milk products, cocoa and cocoa products, tortilla chips, alcoholic beverages, and fenugreeks. This could make methylpyrazine a potential biomarker for the consumption of these foods. Methylpyrazine is also a constituent of cannabis smoke. It is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-MethylpyrazineChEMBL, HMDB
2-Methyl-1,4-diazineHMDB
2-Methyl-pyrazineHMDB
FEMA 3309HMDB
Methyl-pyrazineHMDB
Chemical FormulaC5H6N2
Average Molecular Weight94.11
Monoisotopic Molecular Weight94.0531
IUPAC Name2-methylpyrazine
Traditional Name2-methylpyrazine
CAS Registry Number109-08-0
SMILES
CC1=NC=CN=C1
InChI Identifier
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
InChI KeyCAWHJQAVHZEVTJ-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

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-29 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
logP0.21Not Available
Predicted Properties
PropertyValueSource
logP0.19ALOGPS
logP-0.33ChemAxon
logS0.55ALOGPS
pKa (Strongest Basic)1.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.34 m³·mol⁻¹ChemAxon
Polarizability9.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethylpyrazine , non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-f4b825c3875738792e2eSpectrum
GC-MSMethylpyrazine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a2eaa2efdc4e61c4335cSpectrum
GC-MSMethylpyrazine , non-derivatized, GC-MS Spectrumsplash10-00kf-9000000000-f4b825c3875738792e2eSpectrum
GC-MSMethylpyrazine , non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a2eaa2efdc4e61c4335cSpectrum
Predicted GC-MSMethylpyrazine , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-5dc367205165bdb5e26bSpectrum
Predicted GC-MSMethylpyrazine , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033112
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011112
KNApSAcK IDC00052646
Chemspider ID7688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkylpyrazine
METLIN IDNot Available
PubChem Compound7976
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available