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

• ChemBase ID: 272594
• Molecular Formular: C9H10BrN3O
• Molecular Mass: 256.0992
• Monoisotopic Mass: 255.00072396
• SMILES: n1c([nH]c2c1ncc(c2)Br)C(O)(C)C
• Canonical SMILES: Brc1cnc2c(c1)[nH]c(n2)C(O)(C)C
• InChI: InChI=1S/C9H10BrN3O/c1-9(2,14)8-12-6-3-5(10)4-11-7(6)13-8/h3-4,14H,1-2H3,(H,11,12,13)
• InChIKey: SRESEZQBIAQALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16159303
• PubChem SID: 164328504
• PubChem CID: 50986510

CALCULATED PROPERTIES

• Acid pKa: 9.20496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4426353
• LogD (pH = 7.4): 1.4370135
• Log P: 1.4429356
• Molar Refractivity: 57.3573 cm^3
• Polarizability: 22.082005 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.226

Product Information

• Purity: 95%