2-{6-hydroxy-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

• ChemBase ID: 264824
• Molecular Formular: C9H9N3O4
• Molecular Mass: 223.18546
• Monoisotopic Mass: 223.05930578
• SMILES: c12c(c(c(c(n1)O)CC(=O)O)C)c(=O)[nH][nH]2
• Canonical SMILES: OC(=O)Cc1c(O)nc2c(c1C)c(=O)[nH][nH]2
• InChI: InChI=1S/C9H9N3O4/c1-3-4(2-5(13)14)8(15)10-7-6(3)9(16)12-11-7/h2H2,1H3,(H,13,14)(H3,10,11,12,15,16)
• InChIKey: KBDBGOBOVDLILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-hydroxy-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• IUPAC Traditional name: {6-hydroxy-4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• Synonyms: 2-{6-hydroxy-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD16547511
• PubChem SID: 164320734
• PubChem CID: 47002295

CALCULATED PROPERTIES

• Acid pKa: 3.317581
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.79602015
• LogD (pH = 7.4): -2.0185554
• Log P: 1.1765743
• Molar Refractivity: 55.5588 cm^3
• Polarizability: 19.465265 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%