1-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 271892
• Molecular Formular: C8H8BrN3O
• Molecular Mass: 242.07262
• Monoisotopic Mass: 240.98507389
• SMILES: n1c([nH]c2c1ncc(c2)Br)C(O)C
• Canonical SMILES: Brc1cnc2c(c1)[nH]c(n2)C(O)C
• InChI: InChI=1S/C8H8BrN3O/c1-4(13)7-11-6-2-5(9)3-10-8(6)12-7/h2-4,13H,1H3,(H,10,11,12)
• InChIKey: FZDJGAPRDIWTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}ethanol
• Synonyms: 1-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD16090905
• PubChem SID: 164327802
• PubChem CID: 342999

CALCULATED PROPERTIES

• Acid pKa: 9.272745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0098435
• LogD (pH = 7.4): 1.0050962
• Log P: 1.0101696
• Molar Refractivity: 52.644 cm^3
• Polarizability: 20.271368 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%