2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-4-chlorophenol

• ChemBase ID: 245018
• Molecular Formular: C12H7BrClN3O
• Molecular Mass: 324.56048
• Monoisotopic Mass: 322.94610154
• SMILES: c1([nH]c2c(n1)cc(cn2)Br)c1c(ccc(c1)Cl)O
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)c1cc(Cl)ccc1O
• InChI: InChI=1S/C12H7BrClN3O/c13-6-3-9-12(15-5-6)17-11(16-9)8-4-7(14)1-2-10(8)18/h1-5,18H,(H,15,16,17)
• InChIKey: VHTJLYHVTCRKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-4-chlorophenol
• IUPAC Traditional name: 2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-4-chlorophenol
• Synonyms: 2-{6-bromo-3H-imidazo[4,5-b]pyridin-2-yl}-4-chlorophenol

Database IDs

• MDL Number: MFCD07339165
• PubChem SID: 164300928
• PubChem CID: 16253183

CALCULATED PROPERTIES

• Acid pKa: 8.152674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5022678
• LogD (pH = 7.4): 3.4331546
• Log P: 3.503296
• Molar Refractivity: 82.2743 cm^3
• Polarizability: 28.63143 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.765

Product Information

• Purity: 95%