Showing Compound Card for 2-Methylamino-1,8-naphthyridine (CDB005709)

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Record Information
Version1.0
Created at2020-04-27 16:47:50 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005709
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylamino-1,8-naphthyridine
Description2-Methylamino-1,8-naphthyridine also known as methylaminonaphthyridine is an alkylaminonaphthyridine. It 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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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. 1,8-naphthyridine is one of six isomers of naphthyridine with nitrogen atom in the separate rings. 2-Methylamino-1,8-naphthyridine is one of several structural isomers of methylaminonaphthyridine wherein the methylamino group is substituted at different positions of naphthyridine. Methylaminonaphthyridines are found in cannabis smoke. 2-Methylamino-1,8-naphthyridine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H9N3
Average Molecular Weight159.19
Monoisotopic Molecular Weight159.0796
IUPAC NameN-(1,2-dihydro-1,8-naphthyridin-2-ylidene)methanamine
Traditional NameN-(1H-1,8-naphthyridin-2-ylidene)methanamine
CAS Registry NumberNot Available
SMILES
CN=C1NC2=C(C=CC=N2)C=C1
InChI Identifier
InChI=1S/C9H9N3/c1-10-8-5-4-7-3-2-6-11-9(7)12-8/h2-6H,1H3,(H,10,11,12)
InChI KeyFLTQDYJLHUQJJB-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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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
  • Aminopyridine
  • Imidolactam
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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
logP1.02ALOGPS
logP1.21ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.28 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.39 m³·mol⁻¹ChemAxon
Polarizability16.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methylamino-1,8-naphthyridine, 1 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 ID61848306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89777747
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available