Showing Compound Card for 2-Methylquinoline (CDB005521)

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Record Information
Version1.0
Created at2020-04-27 16:28:53 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005521
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylquinoline
Description2-Methylquinoline or Quinaldine, also known as Chinaldine, belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyridine ring to form benzo[b]azabenzene. 2-Methylquinoline is a methylated derivative of quinoline in which a methyl group substituted at position 2. 2-Methylquinoline exists as a clear, colorless oil (although some samples will take on an amber color) that is practically insoluble (in water). It can be isolated from coal tar. 2-Methylquinoline is also found naturally tea leaves and has also been detected in skunk spray. Quinaldine is used in manufacturing anti-malaria drugs, dyes and food colorants (e.g., Quinoline Yellows, pinacyanol). It is the precursor to the pH indicator Quinaldine Red.. 2-Methylquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MethylquinolineHMDB
Quinaldine sulfateHMDB
QuinateHMDB
Quinaldine sulfuric acidHMDB
Quinaldine sulphateHMDB
Quinaldine sulphuric acidHMDB
Quinic acidHMDB
2-Methyl-quinolineHMDB
2-MethylchinolinHMDB
2-MethylquinolineHMDB
2-Methylquinoline (acd/name 4.0)HMDB
alpha-MethylquinolineHMDB
ChinaldineHMDB
KhinaldinHMDB
Quinaldine blueHMDB
2-Methylquinoline mesylateHMDB
2-Methylquinoline monosulfateHMDB
2-Methylquinoline hydrochlorideHMDB
2-Methylquinoline sulfateHMDB
Chemical FormulaC10H9N
Average Molecular Weight143.19
Monoisotopic Molecular Weight143.0735
IUPAC Name2-methylquinoline
Traditional Namequinaldine
CAS Registry Number91-63-4
SMILES
CC1=NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3
InChI KeySMUQFGGVLNAIOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-1.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP2.59Not Available
Predicted Properties
PropertyValueSource
logP2.66ALOGPS
logP2.26ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)5.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.57 m³·mol⁻¹ChemAxon
Polarizability16.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylquinoline, non-derivatized, GC-MS Spectrumsplash10-0006-2900000000-295de80b995842f35538Spectrum
GC-MS2-Methylquinoline, non-derivatized, GC-MS Spectrumsplash10-0f9f-9500000000-d8165793af7b5d745a0fSpectrum
GC-MS2-Methylquinoline, non-derivatized, GC-MS Spectrumsplash10-0006-2900000000-295de80b995842f35538Spectrum
GC-MS2-Methylquinoline, non-derivatized, GC-MS Spectrumsplash10-0f9f-9500000000-d8165793af7b5d745a0fSpectrum
Predicted GC-MS2-Methylquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-0900000000-11fac2677350857304cdSpectrum
Predicted GC-MS2-Methylquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e3828f9cd06b71ab23122016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-d3c5b4cd8c05cee233072016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufu-2900000000-8902d1529888e8ceafb02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b124bd40b3de53abcdba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-b124bd40b3de53abcdba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-17e3bf4d78cd974297a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e5d0ebf20455b6c0a9532021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-95bea1e3d0ecabc7c3342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-8900000000-e60aeedc9e906b29fbf62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-3139ad0a41b8c84bdbc82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-a4719c0f24d962fc859b2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0042004
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00052398
Chemspider ID13870160
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinaldine
METLIN IDNot Available
PubChem Compound7060
PDB IDNot Available
ChEBI ID132813
References
General ReferencesNot Available