Showing Compound Card for 2-Amino-6-propylpyrazine (CDB005561)

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Record Information
Version1.0
Created at2020-04-27 16:32:52 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005561
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Amino-6-propylpyrazine
Description2-Amino-6-propylpyrazine or 2-pyrazinamine, 6-propyl-, belongs to the class of organic compounds known as aminopyrazines. These are organic heterocyclic compounds containing an amino group attached to a pyrazine ring. Pyrazines is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2-Amino-6-propylpyrazine is a strongly basic compound. 2-Amino-6-propylpyrazine is an alkylated derivative of aminopyrazine. Propylaminopyrazines are found in marijuana smoke ( Ref:DOI ). 2-Amino-6-propylpyrazine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H11N3
Average Molecular Weight137.19
Monoisotopic Molecular Weight137.0953
IUPAC Name6-propylpyrazin-2-amine
Traditional Name6-propylpyrazin-2-amine
CAS Registry NumberNot Available
SMILES
CCCC1=CN=CC(N)=N1
InChI Identifier
InChI=1S/C7H11N3/c1-2-3-6-4-9-5-7(8)10-6/h4-5H,2-3H2,1H3,(H2,8,10)
InChI KeyMOTGGRBIFDDFLU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentAminopyrazines
Alternative Parents
Substituents
  • Aminopyrazine
  • Imidolactam
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • 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
logP0.83ALOGPS
logP0.58ChemAxon
logS-0.37ALOGPS
pKa (Strongest Basic)2.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.58 m³·mol⁻¹ChemAxon
Polarizability15.19 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-Amino-6-propylpyrazine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Amino-6-propylpyrazine, 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 ID27463613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45788303
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available