Showing Compound 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline (FDB000901)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:45 UTC

Update date

2020-02-24 19:10:16 UTC

Primary ID

FDB000901

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Amino-3,4-dimethylimidazo[4,5-f]quinoline

Description

2-Amino-3,4-dimethylimidazo[4,5-f]quinoline belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline has been detected, but not quantified in, fishes. This could make 2-amino-3,4-dimethylimidazo[4,5-F]quinoline a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline.

CAS Number

77094-11-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-amino-3,4-Dimethyl-3H-imidazo(4,5-F)quinoline	HMDB
2-amino-3,4-Dimethyl-3H-imidazo[4,5-F]quinoline	HMDB
2-Amino-3,4-dimethyl-3H-imidazo[4,5-f]quinoline	biospider
2-amino-3,4-dimethylimidazo(4,5-F)Quinoline	HMDB
2-amino-3,4-dimethylimidazo(4,5-f)quinoline	biospider
2-amino-3,4-dimethylimidazo[4,5-F]Quinoline	KEGG
3,4-Dimethyl-3H-imidazo(4,5-F)quinolin-2-amine	HMDB
3,4-Dimethyl-3H-imidazo(4,5-f)quinolin-2-amine	biospider
3,4-Dimethyl-3H-imidazo[4,5-F]quinolin-2-amine	HMDB
3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine	biospider

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.01	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.73 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63 m³·mol⁻¹	ChemAxon
Polarizability	23.29 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

C12H12N4

IUPAC name

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

InChI Identifier

InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)

InChI Key

GMGWMIJIGUYNAY-UHFFFAOYSA-N

Isomeric SMILES

CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1

Average Molecular Weight

212.2505

Monoisotopic Molecular Weight

212.106196404

Classification

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Benzimidazole
Benzenoid
Pyridine
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aminoquinoline (CHEBI:82338 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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	1.98	BIOBYTE STARLIST (2009)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 67.91%; H 5.70%; N 26.40%	DFC
Melting Point	Mp 296-298° (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-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, GC-MS Spectrum	splash10-03di-8940000000-aa185a7a78736c9c93d5	Spectrum
GC-MS	2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, GC-MS Spectrum	splash10-03di-8940000000-aa185a7a78736c9c93d5	Spectrum
Predicted GC-MS	2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03l9-0910000000-df19e2fcb04b0299ccb7	Spectrum
Predicted GC-MS	2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-7040271398e092c0becf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0390000000-79d6efa585c549f92128	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-1900000000-3817a0a0d58ab2931b96	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-01e73483fd6f3ca9c6ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0390000000-c3dd4473325a998efc92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-4306a91f098eb14303b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-1dfee5e411b2b34a5d9a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-cbc31b7954c2ba94f60c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000y-0900000000-9089f9322a70e66a5678	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-ee82da60aca6a97631ca	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-ee82da60aca6a97631ca	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-0930000000-f34176bd56f58234bf5a	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56075

ChEMBL ID

Not Available

KEGG Compound ID

C19254

Pubchem Compound ID

62274

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29707

CRC / DFC (Dictionary of Food Compounds) ID

BMC93-C:BMC93-C

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

No data available in table

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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-3,4-dimethylimidazo[4,5-f]quinoline (FDB000901)

Structure for FDB000901 (2-Amino-3,4-dimethylimidazo[4,5-f]quinoline)