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

• ChemBase ID: 283834
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12c(n(nc2)C)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C9H9N3O2/c1-5-3-6(9(13)14)7-4-10-12(2)8(7)11-5/h3-4H,1-2H3,(H,13,14)
• InChIKey: WWHVRJTUXJGXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805325
• PubChem SID: 180669365
• PubChem CID: 19616512

CALCULATED PROPERTIES

• Acid pKa: 3.524227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6108255
• LogD (pH = 7.4): -3.0096579
• Log P: 0.35872647
• Molar Refractivity: 60.9325 cm^3
• Polarizability: 18.975586 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%