Record Information
Version1.0
Creation date2010-04-08 22:15:19 UTC
Update date2015-07-21 06:48:48 UTC
Primary IDFDB020870
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
DescriptionFood-related mutagen, reported to be the most abundant heterocyclic amine found in cooked meat and fish
CAS Number105650-23-5
Structure
Thumb
Synonyms
SynonymSource
1-Methyl-6-phenyl-1H-imidazo(4,5-b)pyridin-2-aminebiospider
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine, 9CIdb_source
1H-Imidazo(4,5-b)pyridin-2-amine, 1-methyl-6-phenyl- (9CI)biospider
1H-Imidazo(4,5-b)pyridineHMDB
1H-Imidazo(4,5-b)pyridine, 2-amino-1-methyl-6-phenyl-biospider
2-Amino-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridinedb_source
2-AMINO-1-METHYL-6-PHENYL-IMIDAZO [4,5-b] PYRIDINEbiospider
2-amino-1-Methyl-6-phenyl-imidazo(4,5-b)pyridineHMDB
2-amino-1-Methyl-6-phenylimidazo [4,5-b]pyridine (phip)HMDB
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridinebiospider
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridinebiospider
2-Amino-1methyl-6-phenylimidazo [4,5-b]pyridine (PhIP)biospider
Imidazo(4,5-b)pyridine, 2-amino-1-methyl-6-phenyl-biospider
PhIPdb_source
PIQbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.27ALOGPS
logP2.09ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)5.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.73 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.59 m³·mol⁻¹ChemAxon
Polarizability24.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H12N4
IUPAC name1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
InChI IdentifierInChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
InChI KeyUQVKZNNCIHJZLS-UHFFFAOYSA-N
Isomeric SMILESCN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1
Average Molecular Weight224.2612
Monoisotopic Molecular Weight224.106196404
Classification
ClassificationNot classified
Ontology
Disposition

Source:

Biological location:

Role

Indirect biological role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.62%; H 5.39%; N 24.98%DFC
Melting PointMp 327-328°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP2.23BIOBYTE STARLIST (2009)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006t-0920000000-32d0b5e415e1105fc11eSpectrum
Predicted GC-MS1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-0090000000-efb76bf58f3994016cf12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , negativesplash10-0a4i-0090000000-b8fb35b55ad155cc79272017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-0090000000-f3cfae76fa7ac87604632017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-004i-0090000000-19ebcab9e92cf28fe6652017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-004i-0090000000-d014b289386a8225dce22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-03di-0390000000-efc7b323d1240ec778882021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004i-0090000000-e7f426127c2726473d3a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-b0731c54552edfaa492c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-4a6722fa7901af9504032021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-795c6af07fd6e997db242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-08gl-0940000000-62a471c55164009e49be2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-14b4e6ecfa39851cca8f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0a4i-0590000000-c9e23c1f63a2e53fc79b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-0090000000-efb76bf58f3994016cf12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0aor-0690000000-9739d23813875694729b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-0090000000-65edd723a705a1d2e6192021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-0090000000-bb679c2d35a08dca18d52021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-67088fd3b417e1d0bef42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0290000000-1b47a5b6342c93cf2eca2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7p-2900000000-4ee091a2980f3c6331542016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-040c51d2814aa27e5d4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0290000000-e95cf8ae6c1cc45d7dd12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-7590000000-fc5adb24f630eb8862d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-e6ea8a2bee2c908d82872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-6c404117ca122f8083a72021-09-22View Spectrum
NMRNot Available
ChemSpider ID1476
ChEMBL IDCHEMBL1213271
KEGG Compound IDC16038
Pubchem Compound ID1530
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB08398
HMDB IDHMDB41008
CRC / DFC (Dictionary of Food Compounds) IDNDV90-H:NDV92-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDPIQ
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
FoodReference
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