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

• ChemBase ID: 283554
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1(c2c(cn1)cc(cn2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc2c1ncc(c2)C
• InChI: InChI=1S/C9H9N3O2/c1-6-2-7-4-11-12(5-8(13)14)9(7)10-3-6/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: KICZOAAIQKXMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215382
• PubChem SID: 180669085
• PubChem CID: 45602101

CALCULATED PROPERTIES

• Acid pKa: 3.787639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1543156
• LogD (pH = 7.4): -2.7074609
• Log P: 0.5611781
• Molar Refractivity: 60.2106 cm^3
• Polarizability: 19.067196 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%