Showing Compound Card for 5-Methylisoquinoline (CDB005526)

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Record Information
Version1.0
Created at2020-04-27 16:29:23 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005526
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Methylisoquinoline
Description5-Methylisoquinoline or 5-methyl-isoquinoline, belongs to the class of organic compounds known as isoquinolines and derivatives. Isoquinolines and derivatives are compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring to form benzo[b]azabenzene. 5-Methylisoquinoline is a methylated derivative of isoquinoline. Isoquinoline is a structural isomer of quinoline. 5-Methylisoquinoline exists as a colorless hygroscopic liquid that is insoluble in water. 5-Methylisoquinoline is a moderately basic compound (based on its pKa). 5-Methylisoquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H9N
Average Molecular Weight143.19
Monoisotopic Molecular Weight143.0735
IUPAC Name5-methylisoquinoline
Traditional Name5-methylisoquinoline
CAS Registry Number62882-01-3
SMILES
CC1=C2C=CN=CC2=CC=C1
InChI Identifier
InChI=1S/C10H9N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h2-7H,1H3
InChI KeyQHRZMGDJNNDMGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen 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
logP2.61ALOGPS
logP2.26ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)5.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.39 m³·mol⁻¹ChemAxon
Polarizability15.89 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 IDNot Available
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