Record Information
Version1.0
Created at2020-04-27 16:31:40 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005549
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methyl-1,8-naphthyridine
Description2-Methyl-1,8-naphthyridine, also known as 2-methy-1,8-diazanaphthalene, belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton is an assembly two fused pyridine rings, with unshared nitrogens at positions 1 and 8. 2-Methyl-1,8-naphthyridine is a strongly basic compound. 2-Methyl-1,8-naphthyridine is a methylated derivative of 1,8-naphthyridine. 2-Methyl-1,8-naphthyridine is one of several structural isomers of methyl-1,8-naphthyridine which is substituted by a methyl group at different positions. Methyl-1,8-naphthyridines are found in marijuana smoke ( Ref:DOI ). 2-Methyl-1,8-naphthyridine is formed during the combustion of cannabis.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H8N2
Average Molecular Weight144.18
Monoisotopic Molecular Weight144.0687
IUPAC Name2-methyl-1,8-naphthyridine
Traditional Name2-methyl-1,8-naphthyridine
CAS Registry Number1569-16-0
SMILES
CC1=CC=C2C=CC=NC2=N1
InChI Identifier
InChI=1S/C9H8N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h2-6H,1H3
InChI KeyFSWRUYCICUXURT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassNaphthyridines
Direct ParentNaphthyridines
Alternative Parents
Substituents
  • Naphthyridine
  • Methylpyridine
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.71ALOGPS
logP1.37ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)1.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.99 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
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 ID66690
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74073
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available