1-methyl-6-phenyl(2-14C)-1H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 160311
• Molecular Formular: C13H12N4
• Molecular Mass: 226.25372199
• Monoisotopic Mass: 226.10943839
• SMILES: c1(cnc2c(c1)n([14c](n2)N)C)c1ccccc1
• Canonical SMILES: Cn1[14c](N)nc2c1cc(cn2)c1ccccc1
• InChI: InChI=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)/i13+2
• InChIKey: UQVKZNNCIHJZLS-ALWQSETLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-phenyl(2-^1^4C)-1H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 1-methyl-6-phenyl(2-^1^4C)imidazo[4,5-b]pyridin-2-amine
• Synonyms: 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine-2-14C; PhIP-2-14C; 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine-2-14C

Database IDs

• CAS Number: 210049-12-0
• PubChem SID: 162254446
• PubChem CID: 44717055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8385599
• LogD (pH = 7.4): 2.088577
• Log P: 2.0930617
• Molar Refractivity: 68.591 cm^3
• Polarizability: 26.995745 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol (hot)
• Apperance: Off-White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Radioisotope Lab

DETAILS

Toronto Research Chemicals - A617200

Carcinogen.

REFERENCES

• Knize, M.G., Felton, J.F., et al.: Envir. Health Perspectives, 67, 17 (1986)
• Stavric, B., et al.: Fd. Chem. Toxic., 31, 12, 981 (1986)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1986)
• Eisenbrand & Tang: Toxicology, 84, 1 (1986)
• van Herwaarden,