4-hydroxy-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 246024
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: c12c(ncc(c1O)C(=O)O)n(nc2)C
• Canonical SMILES: Cn1ncc2c1ncc(c2O)C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-11-7-4(3-10-11)6(12)5(2-9-7)8(13)14/h2-3H,1H3,(H,9,12)(H,13,14)
• InChIKey: KAFMRRZHGGINJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 4-hydroxy-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD20647442
• PubChem SID: 164301934
• PubChem CID: 2755837

CALCULATED PROPERTIES

• Acid pKa: 3.5389192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3814877
• LogD (pH = 7.4): -2.7899458
• Log P: 0.57379097
• Molar Refractivity: 58.3219 cm^3
• Polarizability: 17.881666 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%