Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2020-02-24 19:10:16 UTC
Primary IDFDB000901
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Amino-3,4-dimethylimidazo[4,5-f]quinoline
Description2-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 Number77094-11-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP1.75ALOGPS
logP2.01ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.73 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63 m³·mol⁻¹ChemAxon
Polarizability23.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H12N4
IUPAC name3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine
InChI IdentifierInChI=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 KeyGMGWMIJIGUYNAY-UHFFFAOYSA-N
Isomeric SMILESCN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1
Average Molecular Weight212.2505
Monoisotopic Molecular Weight212.106196404
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, GC-MS Spectrumsplash10-03di-8940000000-aa185a7a78736c9c93d5Spectrum
GC-MS2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, GC-MS Spectrumsplash10-03di-8940000000-aa185a7a78736c9c93d5Spectrum
Predicted GC-MS2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03l9-0910000000-df19e2fcb04b0299ccb7Spectrum
Predicted GC-MS2-Amino-3,4-dimethylimidazo[4,5-f]quinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-7040271398e092c0becf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0390000000-79d6efa585c549f921282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-1900000000-3817a0a0d58ab2931b962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-01e73483fd6f3ca9c6ec2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0390000000-c3dd4473325a998efc922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-4306a91f098eb14303b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-1dfee5e411b2b34a5d9a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-cbc31b7954c2ba94f60c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000y-0900000000-9089f9322a70e66a56782021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-ee82da60aca6a97631ca2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-ee82da60aca6a97631ca2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-0930000000-f34176bd56f58234bf5a2021-09-25View Spectrum
NMRNot Available
ChemSpider ID56075
ChEMBL IDNot Available
KEGG Compound IDC19254
Pubchem Compound ID62274
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29707
CRC / DFC (Dictionary of Food Compounds) IDBMC93-C:BMC93-C
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
No data available in table
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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