Record Information
Version1.0
Created at2020-04-27 16:25:41 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005489
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-(Aminomethyl)pyrazine
Description2-(Aminomethyl)pyrazine also known as pyrazin-2-ylmethanamine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 2-(Aminomethyl)pyrazine is one of several isomers of aminomethylpyrazine wherein the aminomethyl group is located at different positions around the pyrazine ring.   2-(Aminomethyl)pyrazine is a heterocyclic compound found in cannabis smoke. 2-(Aminomethyl)pyrazine is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
SynonymsNot Available
Chemical FormulaC5H7N3
Average Molecular Weight109.13
Monoisotopic Molecular Weight109.064
IUPAC Name(pyrazin-2-yl)methanamine
Traditional Namepyrazin-2-ylmethanamine
CAS Registry Number20010-99-5
SMILES
NCC1=NC=CN=C1
InChI Identifier
InChI=1S/C5H7N3/c6-3-5-4-7-1-2-8-5/h1-2,4H,3,6H2
InChI KeyHQIBSDCOMQYSPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • 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
logP-0.91ALOGPS
logP-1.3ChemAxon
logS0.11ALOGPS
pKa (Strongest Basic)8.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.7 m³·mol⁻¹ChemAxon
Polarizability11.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Aminomethyl)pyrazine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Aminomethyl)pyrazine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 ID234475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound266781
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available