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

• ChemBase ID: 283572
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12c(nn(c1)CC(=O)O)ncc(c2)C
• Canonical SMILES: OC(=O)Cn1cc2c(n1)ncc(c2)C
• InChI: InChI=1S/C9H9N3O2/c1-6-2-7-4-12(5-8(13)14)11-9(7)10-3-6/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: FGORNRHVYWLLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215383
• PubChem SID: 180669103
• PubChem CID: 45602102

CALCULATED PROPERTIES

• Acid pKa: 3.9292796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7027807
• LogD (pH = 7.4): -2.323299
• Log P: 0.87516975
• Molar Refractivity: 61.5813 cm^3
• Polarizability: 19.07706 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%