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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:38 UTC
Update Date2019-01-11 20:02:11 UTC
HMDB IDHMDB0042004
Secondary Accession Numbers
  • HMDB42004
Metabolite Identification
Common NameQuinaldine
DescriptionQuinaldine or 2-methylquinoline is a simple derivative of a heterocyclic compound quinoline.
Structure
Data?1547236931
Synonyms
ValueSource
MethylquinolineChEMBL
Quinaldine sulfateChEMBL
QuinateChEMBL
Quinaldine sulfuric acidGenerator
Quinaldine sulphateGenerator
Quinaldine sulphuric acidGenerator
Quinic acidGenerator
2-Methyl-quinolineHMDB
2-MethylchinolinHMDB
2-MethylquinolineHMDB
2-Methylquinoline (acd/name 4.0)HMDB
alpha-MethylquinolineHMDB
ChinaldineHMDB
KhinaldinHMDB
Quinaldine blueHMDB
2-Methylquinoline mesylateMeSH
2-Methylquinoline monosulfateMeSH
2-Methylquinoline hydrochlorideMeSH
2-Methylquinoline sulfateMeSH
Chemical FormulaC10H9N
Average Molecular Weight143.1852
Monoisotopic Molecular Weight143.073499293
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
DescriptionThis compound belongs to the class of organic compounds known as quinolines and derivatives. These 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
Water Solubility1.83 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-2900000000-295de80b995842f35538View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f9f-9500000000-d8165793af7b5d745a0fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-2900000000-295de80b995842f35538View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f9f-9500000000-d8165793af7b5d745a0fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-0900000000-11fac2677350857304cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e3828f9cd06b71ab2312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-d3c5b4cd8c05cee23307View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufu-2900000000-8902d1529888e8ceafb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b124bd40b3de53abcdbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-b124bd40b3de53abcdbaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-17e3bf4d78cd974297a5View in MoNA
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
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
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available