2-{5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}ethan-1-ol

• ChemBase ID: 236402
• Molecular Formular: C9H10BrN3O
• Molecular Mass: 256.0992
• Monoisotopic Mass: 255.00072396
• SMILES: c12c(c(nn1CCO)C)cc(cn2)Br
• Canonical SMILES: OCCn1nc(c2c1ncc(c2)Br)C
• InChI: InChI=1S/C9H10BrN3O/c1-6-8-4-7(10)5-11-9(8)13(12-6)2-3-14/h4-5,14H,2-3H2,1H3
• InChIKey: SVVUYMRGHUVUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-bromo-3-methylpyrazolo[3,4-b]pyridin-1-yl}ethanol
• Synonyms: 2-{5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD09944370
• PubChem SID: 164292312
• PubChem CID: 24705006

CALCULATED PROPERTIES

• Acid pKa: 15.386076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77965605
• LogD (pH = 7.4): 0.7797924
• Log P: 0.77979416
• Molar Refractivity: 67.5914 cm^3
• Polarizability: 21.927448 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.97

Product Information

• Purity: 95%