2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine (CHEM029109)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:56:12 UTC
Update Date2016-11-09 01:18:49 UTC
Accession NumberCHEM029109
Identification
Common Name2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine
ClassSmall Molecule
DescriptionIsolated from cooked meats. 2-Amino-1,6-dimethylfuro[3,2-e]imidazo[4,5-b]pyridine is found in animal foods.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,6-Dimethyl-1H-furo[2,3-b]imidazo[4,5-e]pyridin-2-amine, 9ciHMDB
2-Amino-(1,6-dimethylfuro(3,2-e)imidazo(4,5-b))pyridineMeSH
2-Amino-dfipMeSH
Chemical FormulaC10H10N4O
Average Molecular Mass202.213 g/mol
Monoisotopic Mass202.085 g/mol
CAS Registry Number132898-08-9
IUPAC Name6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-5-amine
Traditional Name6,11-dimethyl-10-oxa-2,4,6-triazatricyclo[7.3.0.0³,⁷]dodeca-1,3(7),4,8,11-pentaen-5-amine
SMILESCN1C(N)=NC2=C1C=C1OC(C)=CC1=N2
InChI IdentifierInChI=1S/C10H10N4O/c1-5-3-6-8(15-5)4-7-9(12-6)13-10(11)14(7)2/h3-4H,1-2H3,(H2,11,12,13)
InChI KeyMUFPYNUSILUNGN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyridines
Sub ClassNot Available
Direct ParentImidazopyridines
Alternative Parents
Substituents
  • Furopyridine
  • Imidazopyridine
  • Aminoimidazole
  • Pyridine
  • N-substituted imidazole
  • Azole
  • Furan
  • Imidazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP1.1ALOGPS
logP1.19ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.07 m³·mol⁻¹ChemAxon
Polarizability21.69 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w2a-0920000000-1130384343b4dea7a3f1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-ca41536b94b6eb75559fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-7bc4a0bc50899d912fdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01qi-1900000000-af26e31708b5419c8c92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-6778da7c2f335253c69eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290000000-806320ddc8ce06835bbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-0365a85116e4b5df06b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-73a2df502e09c0542e48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-f9446ff851dcbadbb12bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fki-0920000000-ff89fb2aad4f7a9c5e61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-e7482f51c32ab39ecfb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290000000-790f10d7d9baea18b6f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-0910000000-33fb6404ab36bb195e34Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035175
FooDB IDFDB013815
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID71313206
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.