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

• ChemBase ID: 262435
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12n(nc(c1ccc(n2)C(=O)O)C)C
• Canonical SMILES: Cn1nc(c2c1nc(cc2)C(=O)O)C
• InChI: InChI=1S/C9H9N3O2/c1-5-6-3-4-7(9(13)14)10-8(6)12(2)11-5/h3-4H,1-2H3,(H,13,14)
• InChIKey: RMHVKUAVGSFBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18840943
• PubChem SID: 164318345
• PubChem CID: 61150426

CALCULATED PROPERTIES

• Acid pKa: 3.589518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1698571
• LogD (pH = 7.4): -2.6052258
• Log P: 0.61130697
• Molar Refractivity: 60.5605 cm^3
• Polarizability: 18.973991 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%