Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2020-02-24 19:10:19 UTC
Primary IDFDB001093
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline
Description2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline, also known as 8-meiqx or 8-methyl-iqx, 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. 2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline is a strong basic compound (based on its pKa). 2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline is a potentially toxic compound.
CAS Number77500-04-0
Structure
Thumb
Synonyms
SynonymSource
2-Amino-3,8-dimethyl-3H-imidazo(4,5-F)quinoxalineChEBI
2-Amino-3,8-dimethylimidazo[4,5-F]quinoxalineChEBI
8-MeIQXChEBI
8-Methyl-iqxChEBI
2-Amino-3,8-dimethylimidazo(4,5-F)quinoxalineHMDB
2-Amino-3,8-dimethylimidazo[4,5-F ]quinoxalineHMDB
3,8-DiMeIQXHMDB
3,8-Dimethyl-3H-imidazo(4,5-F)quinoxalin-2-amineHMDB
3,8-Dimethyl-3H-imidazo[4,5-F]quinoxalin-2-amineHMDB
3,8-Dimethyl-3H-imidazo[4,5-F]quinoxalin-2-amine, 9ciHMDB
3,8-Dimethylimidazo(4,5-F)quinoxaline-2-amineHMDB
Me-iqxHMDB
MeIQxHMDB
Meiqx CPDHMDB
2-Amino-3,8-dimethyl-3H-imidazo(4,5-f)quinoxalinebiospider
2-amino-3,8-dimethylimidazo(4,5-f)quinoxalinebiospider
2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxalinebiospider
2-amino-3,8-Dimethylimidazo[4,5-F]quinoxalineChEBI
3,8-Dimethyl-3H-imidazo(4,5-f)quinoxalin-2-aminebiospider
3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-aminebiospider
3,8-Dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine, 9CIdb_source
3,8-dimethylimidazo(4,5-f)quinoxaline-2-aminebiospider
3H-Imidazo(4,5-f)quinoxalin-2-amine, 3,8-dimethyl-biospider
3H-Imidazo(4,5-f)quinoxaline, 2-amino-3,8-dimethyl-biospider
8-Methyl-IQXbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP1.34ALOGPS
logP0.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.02 m³·mol⁻¹ChemAxon
Polarizability22.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H11N5
IUPAC name3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
InChI IdentifierInChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
InChI KeyDVCCCQNKIYNAKB-UHFFFAOYSA-N
Isomeric SMILESCN1C(N)=NC2=C1C=CC1=C2N=C(C)C=N1
Average Molecular Weight213.2385
Monoisotopic Molecular Weight213.101445377
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.96%; H 5.20%; N 32.84%DFC
Melting PointMp 295-300° (sealed tube)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.01BIOBYTE STARLIST (2009)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9630000000-e8a4917bbc669d325e41JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-9630000000-e8a4917bbc669d325e41JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053i-0900000000-0d6af152818e5f530c3dJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , negativesplash10-0002-0900000000-03d709fe2574ca7fec31JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-03di-0390000000-8ed87f2afa42aabd3d50JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-006t-0910000000-90504cc9714205cd22e3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-3d4e5561b68230947db9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0590000000-9909fec9d9bf2ce2c608JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-1900000000-fa1c95b62ff0a0d20450JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-75942ba4bbc76a904bf8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0390000000-123f616c3a9c164347fcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-3900000000-2678374bc011990ab3acJSpectraViewer
ChemSpider ID56076
ChEMBL IDNot Available
KEGG Compound IDC19255
Pubchem Compound ID62275
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29864
CRC / DFC (Dictionary of Food Compounds) IDBSW84-M:BSW84-M
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