Showing Compound Card for 1,8-Naphthyridine (CDB005500)

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Record Information
Version1.0
Created at2020-04-27 16:26:48 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005500
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,8-Naphthyridine
Description1,8-Naphthyridine or 1,8-diazanaphthalene also known as 1,8-pyridopyridine is one of the diazanaphthalene isomers, 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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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. A naphthyridine in which the nitrogens are situated at positions 1 and 8. 1,8-Naphthyridine is a stongly basic compound (based on its pKa). Diazanaphthalene isomers have different structure based on their nitrogen positions while the skeleton is same for all isomers. 1,8-Naphthyridine, 1,6-Naphthyridine and 1,5-Naphthyridine are some of its isomers. 1,8-Naphthyridine is the most well-studied of the six isomeric naphthyridines. 1,8-Naphthyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,8-DiazanaphthaleneChEBI
1,8-PyridopyridineChEBI
NapyChEBI
Chemical FormulaC8H6N2
Average Molecular Weight130.15
Monoisotopic Molecular Weight130.0531
IUPAC Name1,8-naphthyridine
Traditional Name1,8-naphthyridine
CAS Registry Number254-60-4
SMILES
C1=CC2=CC=CN=C2N=C1
InChI Identifier
InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H
InChI KeyFLBAYUMRQUHISI-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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.25ALOGPS
logP1.24ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.4 m³·mol⁻¹ChemAxon
Polarizability13.3 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-MS1,8-Naphthyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-0900000000-ce1485721f41950a022cSpectrum
Predicted GC-MS1,8-Naphthyridine, non-derivatized, 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
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fb0dcf80a365c79dd7542021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-927339d3943ab50b76d72021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-00f5edb8dde4e03893852021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-92ad1adb0c25799beef62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-92ad1adb0c25799beef62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-92ad1adb0c25799beef62021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0244251
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID119846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,8-Naphthyridine
METLIN IDNot Available
PubChem Compound136069
PDB IDNot Available
ChEBI ID36628
References
General ReferencesNot Available