3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 266930
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12c(c(C(=O)O)cc(n2)C)c(n[nH]1)C
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1)C(=O)O)C
• InChI: InChI=1S/C9H9N3O2/c1-4-3-6(9(13)14)7-5(2)11-12-8(7)10-4/h3H,1-2H3,(H,13,14)(H,10,11,12)
• InChIKey: GGAJHILUHAQRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16040096
• PubChem SID: 164322840
• PubChem CID: 47002876

CALCULATED PROPERTIES

• Acid pKa: 3.5353255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6072596
• LogD (pH = 7.4): -3.0032375
• Log P: 0.20351335
• Molar Refractivity: 50.308 cm^3
• Polarizability: 18.97584 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%