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Showing Compound 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline (FDB010913)

Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2018-05-28 22:25:28 UTC
Primary IDFDB010913
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline
Description2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline 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. Based on a literature review a significant number of articles have been published on 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline.
CAS Number95896-78-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-amino-3,4,8-trimethylimidazo(4,5-F)QuinoxalineHMDB, MeSH
2-amino-3,4,8-trimethylimidazo[4,5-F ]QuinoxalineHMDB
3,4,8-Trimethyl-3H-imidazo(4,5-F)quinoxalin-2-amineHMDB
3,4,8-Trimethyl-3H-imidazo[4,5-F]quinoxalin-2-amine, 9ciHMDB
3,4,8-trimethylimidazo(4,5-F)Quinoxalin-2-amineHMDB, MeSH
4,8-Di-meiqxHMDB
4,8-Dimethyl iqxHMDB
4,8-Dimethyl-iqxHMDB
Di-meiqxHMDB
Dimethyl-iqxHMDB
3,4,8-MeIQXMeSH, HMDB
4,8-DiMeIQxMeSH, HMDB
2-Amino-3,4,8-trimethylimidazo(4,5-f)quinoxalinebiospider
2-Amino-3,4,8-trimethylimidazo[4,5-f ]quinoxalinebiospider
3,4,8-Trimethyl-3H-imidazo(4,5-f)quinoxalin-2-aminebiospider
3,4,8-Trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine, 9CIdb_source
3,4,8-Trimethylimidazo(4,5-f)quinoxalin-2-aminebiospider
3H-Imidazo(4,5-f)quinoxalin-2-amine, 3,4,8-trimethyl-biospider
4,8-Di-MeIQxdb_source
4,8-Dimethyl IQXbiospider
4,8-Dimethyl-IQXbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.35ALOGPS
logP1.31ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)5.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.06 m³·mol⁻¹ChemAxon
Polarizability25.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H13N5
IUPAC name3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
InChI IdentifierInChI=1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)
InChI KeyLAZSIJHHPMHKQI-UHFFFAOYSA-N
Isomeric SMILESCN1C(N)=NC2=C1C(C)=CC1=C2N=C(C)C=N1
Average Molecular Weight227.2651
Monoisotopic Molecular Weight227.117095441
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
  • Benzimidazole
  • Aminoimidazole
  • Benzenoid
  • Pyrazine
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Azacycle
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.42%; H 5.77%; N 30.82%DFC
Melting PointMp 300°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
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-MS2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h9a-0940000000-287862590f79af87e30cSpectrum
Predicted GC-MS2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-7abee065db4c963249892016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0190000000-5ddf35b2e0858da7c22c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05am-1910000000-ff5135ab675447c758c22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-21bed679607205f1e60a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-213c797e2d539b492d322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-5590000000-dea2ecb8b10fa6387dff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-eaa75a9a8c9828a1b3132021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0390000000-51dde21eb5f0e0f764532021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fs-0900000000-155b8adfd1cb3b5950cf2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-7d0a9d062589b22b4faf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-490293f154e2cc683e9f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-4920000000-c9f7bda89466009a34572021-09-25View Spectrum
NMRNot Available
ChemSpider ID94552
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID104739
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32928
CRC / DFC (Dictionary of Food Compounds) IDFVD66-E:FVD66-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference