Showing Compound 2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline (FDB001093)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:50 UTC

Update date

2020-02-24 19:10:19 UTC

Primary ID

FDB001093

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline

Description

2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline, also known as 8-methyl-iqx or 8-meiqx, 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-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline.

CAS Number

77500-04-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Amino-3,8-dimethyl-3H-imidazo(4,5-F)quinoxaline	ChEBI
2-Amino-3,8-dimethyl-3H-imidazo(4,5-f)quinoxaline	biospider
2-amino-3,8-dimethylimidazo(4,5-F)Quinoxaline	HMDB, MeSH
2-amino-3,8-dimethylimidazo(4,5-f)quinoxaline	biospider
2-amino-3,8-dimethylimidazo[4,5-F ]Quinoxaline	HMDB
2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxaline	biospider
2-Amino-3,8-dimethylimidazo[4,5-F]quinoxaline	ChEBI
2-amino-3,8-Dimethylimidazo[4,5-F]quinoxaline	ChEBI
3,8-DiMeIQX	HMDB, MeSH
3,8-Dimethyl-3H-imidazo(4,5-F)quinoxalin-2-amine	HMDB

Showing 1 to 10 of 25 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	1.34	ALOGPS
logP	0.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.02 m³·mol⁻¹	ChemAxon
Polarizability	22.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H11N5

IUPAC name

3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

InChI Identifier

InChI=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 Key

DVCCCQNKIYNAKB-UHFFFAOYSA-N

Isomeric SMILES

CN1C(N)=NC2=C1C=CC1=C2N=C(C)C=N1

Average Molecular Weight

213.2385

Monoisotopic Molecular Weight

213.101445377

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic amine (CHEBI:76604 )
imidazoquinoxaline (CHEBI:76604 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	1.01	BIOBYTE STARLIST (2009)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 61.96%; H 5.20%; N 32.84%	DFC
Melting Point	Mp 295-300° (sealed tube)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline, non-derivatized, GC-MS Spectrum	splash10-03di-9630000000-e8a4917bbc669d325e41	Spectrum
GC-MS	2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline, non-derivatized, GC-MS Spectrum	splash10-03di-9630000000-e8a4917bbc669d325e41	Spectrum
Predicted GC-MS	2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-053i-0900000000-0d6af152818e5f530c3d	Spectrum
Predicted GC-MS	2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , negative	splash10-0002-0900000000-03d709fe2574ca7fec31	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-03di-0390000000-8ed87f2afa42aabd3d50	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-006t-0910000000-90504cc9714205cd22e3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03dj-0980000000-50411c62b97c8360d105	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-11e6669d06720d9153bd	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-f43e697cafe001331dbe	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-159c1d3a85e946b03eca	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-008a-0900000000-36b0714ea24bc0b0f53c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03dj-0980000000-52e3471483370bb41dd4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0390000000-07cadffeea6f6a02ab84	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-3d4e5561b68230947db9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0590000000-9909fec9d9bf2ce2c608	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-1900000000-fa1c95b62ff0a0d20450	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-75942ba4bbc76a904bf8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0390000000-123f616c3a9c164347fc	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-3900000000-2678374bc011990ab3ac	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-30d0b34fa4acc6bca290	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0390000000-4fe19f6505755b2da029	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0920000000-a36acb9976b8ad2b2f1a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-36fa26cf92b7f44a3ce6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-e822b8dab153205d5822	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-0900000000-86a61ce4e597d5f3de49	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56076

ChEMBL ID

Not Available

KEGG Compound ID

C19255

Pubchem Compound ID

62275

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29864

CRC / DFC (Dictionary of Food Compounds) ID

BSW84-M:BSW84-M

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline (FDB001093)

Structure for FDB001093 (2-Amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline)