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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:08 UTC
Update Date2019-07-23 06:17:10 UTC
HMDB IDHMDB0034888
Secondary Accession Numbers
  • HMDB34888
Metabolite Identification
Common Name4-Acetylimidazo[4,5-c]pyridine
Description4-Acetylimidazo[4,5-c]pyridine belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively. 4-Acetylimidazo[4,5-c]pyridine is a strong basic compound (based on its pKa). 4-Acetylimidazopyridine is maillard produced derived from histidine and glucos.
Structure
Data?1563862630
Synonyms
ValueSource
1-(1H-Imidazo[4,5-c]pyridin-4-yl)ethanone, 9ciHMDB
2-Acetylpyrido[3,4-D]imidazole (incorr.)HMDB
Chemical FormulaC8H7N3O
Average Molecular Weight161.1607
Monoisotopic Molecular Weight161.058911861
IUPAC Name1-{3H-imidazo[4,5-c]pyridin-4-yl}ethan-1-one
Traditional Name1-{3H-imidazo[4,5-c]pyridin-4-yl}ethanone
CAS Registry Number146874-38-6
SMILES
CC(=O)C1=NC=CC2=C1NC=N2
InChI Identifier
InChI=1S/C8H7N3O/c1-5(12)7-8-6(2-3-9-7)10-4-11-8/h2-4H,1H3,(H,10,11)
InChI KeyWTOOGKIOBGXDDY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyridines
Sub ClassImidazo-[4,5-c]pyridines
Direct ParentImidazo-[4,5-c]pyridines
Alternative Parents
Substituents
  • Imidazo-[4,5-c]pyridine
  • Aryl alkyl ketone
  • Aryl ketone
  • Pyridine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.9 g/LALOGPS
logP0.42ALOGPS
logP-0.015ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.77ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.84 m³·mol⁻¹ChemAxon
Polarizability15.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7900000000-68a67ad616d3bf6982bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-2fdcb4bb09e013410375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0900000000-e2da6696a5bc7407f2c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3900000000-e7c2a396fd39b3271873Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-d6d49d2cf608cd6bf2ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-0900000000-a63a93833a917ac44a14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-1900000000-473a8df3420076638fe0Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013464
KNApSAcK IDNot Available
Chemspider ID501779
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound577206
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .