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Showing Compound 5-Methylquinoxaline (FDB011188)

Record Information
Version1.0
Creation date2010-04-08 22:09:31 UTC
Update date2019-11-26 03:04:39 UTC
Primary IDFDB011188
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Methylquinoxaline
Description5-Methylquinoxaline belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. 5-Methylquinoxaline is a burnt, coffee, and corn tasting compound. 5-Methylquinoxaline has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 5-methylquinoxaline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methylquinoxaline.
CAS Number13708-12-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
5-Methyl-1,4-naphthyridineChEBI
8-Methyl-1,4-naphthyridineChEBI
8-MethylquinoxalineChEBI
5-Methyl-quinoxalineHMDB
FEMA 3203HMDB
Quinoxaline, 5-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.89 g/LALOGPS
logP1.54ALOGPS
logP1.81ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)2.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.49 m³·mol⁻¹ChemAxon
Polarizability15.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H8N2
IUPAC name5-methylquinoxaline
InChI IdentifierInChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
InChI KeyCQLOYHZZZCWHSG-UHFFFAOYSA-N
Isomeric SMILESCC1=C2N=CC=NC2=CC=C1
Average Molecular Weight144.1732
Monoisotopic Molecular Weight144.068748266
Classification
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Benzenoid
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.98%; H 5.59%; N 19.43%DFC
Melting PointMp 20-21° (hydrate 49-50°)DFC
Boiling PointBp15 120°DFC
Experimental Water SolubilityNot Available
Experimental logP2.04HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Methylquinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-2900000000-6ffd6ab02aa991cfdf88Spectrum
Predicted GC-MS5-Methylquinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Methylquinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-14bba9f11d530f87e41f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-bce76d5856062530c0512016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-6900000000-c8b6aa7f33779b69be4e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-a7e59f31e999dbd6fe8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-a7e59f31e999dbd6fe8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-96513075cffa66203e3a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-95bbe2b7dfc9b9638ba02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1900000000-41f6c02c9e7db56bf8c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-f331af43b5b6c18bc9892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3900000000-3551828a2c4f9d6972b82021-09-22View Spectrum
NMRNot Available
ChemSpider ID55574
ChEMBL IDCHEMBL3182614
KEGG Compound IDNot Available
Pubchem Compound ID61670
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33178
CRC / DFC (Dictionary of Food Compounds) IDGCZ59-S:GCZ59-S
EAFUS ID2494
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035481
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
toasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference