3-{3H-imidazo[4,5-b]pyridin-2-yl}aniline

• ChemBase ID: 114733
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1([nH]c2c(n1)cccn2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C12H10N4/c13-9-4-1-3-8(7-9)11-15-10-5-2-6-14-12(10)16-11/h1-7H,13H2,(H,14,15,16)
• InChIKey: YFFKNKVIPUKSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3H-imidazo[4,5-b]pyridin-2-yl}aniline
• IUPAC Traditional name: 3-{3H-imidazo[4,5-b]pyridin-2-yl}aniline
• Synonyms: [3-(3{H}-imidazo[4,5-{b}]pyridin-2-yl)phenyl]amine; 3-(3H-imidazo[4,5-b]pyridin-2-yl)aniline

Database IDs

• MDL Number: MFCD09863983
• PubChem SID: 162099653
• PubChem CID: 21811663

CALCULATED PROPERTIES

• Acid pKa: 11.348843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.598217
• LogD (pH = 7.4): 1.6050042
• Log P: 1.605138
• Molar Refractivity: 72.5662 cm^3
• Polarizability: 24.525095 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.82253

Product Information

• Purity: 95+%