Showing Compound Card for 3-Propylpyrazin-2-amine (CDB005993)

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Record Information
Version1.0
Created at2020-04-27 17:18:17 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB005993
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Propylpyrazin-2-amine
Description3-Propylpyrazin-2-amine belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring. 3-Propylpyrazin-2-amine is a moderately basic compound (based on its pKa). 3-propylpyrazin-2-amine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H11N3
Average Molecular Weight137.19
Monoisotopic Molecular Weight137.0953
IUPAC Name3-propylpyrazin-2-amine
Traditional Name3-propylpyrazin-2-amine
CAS Registry NumberNot Available
SMILES
CCCC1=NC=CN=C1N
InChI Identifier
InChI=1S/C7H11N3/c1-2-3-6-7(8)10-5-4-9-6/h4-5H,2-3H2,1H3,(H2,8,10)
InChI KeyOCMKFCVEMJCTLD-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
logP0.81ALOGPS
logP0.58ChemAxon
logS-0.36ALOGPS
pKa (Strongest Basic)2.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.8 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.58 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 ID11267586
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22249155
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available