Showing Compound Card for Chloro-C2 -diazanaphthalened (CDB006039)

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Record Information
Version1.0
Created at2020-04-27 17:23:13 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006039
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameChloro-C2 -diazanaphthalened
Description2-(1-chloroethyl)-1,6-naphthyridine is a moderately basic compound (based on its pKa). 2-(1-chloroethyl)-1,6-naphthyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H9ClN2
Average Molecular Weight192.65
Monoisotopic Molecular Weight192.0454
IUPAC Name2-(1-chloroethyl)-1,6-naphthyridine
Traditional Name2-(1-chloroethyl)-1,6-naphthyridine
CAS Registry NumberNot Available
SMILES
CC(Cl)C1=NC2=CC=NC=C2C=C1
InChI Identifier
InChI=1S/C10H9ClN2/c1-7(11)9-3-2-8-6-12-5-4-10(8)13-9/h2-7H,1H3
InChI KeyBPBPAWQJLMXSIU-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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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
logP2.63ALOGPS
logP2.15ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)2.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.66 m³·mol⁻¹ChemAxon
Polarizability19.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 ID93377053
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available