1-(2H3)methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 160312
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c1(cnc2c(c1)n(c(n2)N)C)c1ccccc1
• Canonical SMILES: Cn1c(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)
• InChIKey: UQVKZNNCIHJZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 1-(^2H₃)methyl-6-phenylimidazo[4,5-b]pyridin-2-amine
• Synonyms: 1-(Methyl-d3)-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine; PhIP-D3; 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine-d3

Database IDs

• CAS Number: 210049-13-1
• PubChem SID: 162254447
• PubChem CID: 45359067

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: 27.080965 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Powder
• Melting Point: 332-335°C

Safety Information

• Storage Condition: Room Temp

DETAILS

Toronto Research Chemicals - A617350

Carcinogen.

REFERENCES

• Busquets, R., et al.: Mol. Nut. Food Res., 52, 1408 (2008)