6-(furan-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252492
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12c(c(cc(n2)c2occc2)C(=O)O)cnn1C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2C(C)C)c1ccco1
• InChI: InChI=1S/C14H13N3O3/c1-8(2)17-13-10(7-15-17)9(14(18)19)6-11(16-13)12-4-3-5-20-12/h3-8H,1-2H3,(H,18,19)
• InChIKey: LVECVVOZMOWPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(furan-2-yl)-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(2-furyl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid; 6-(Furan-2-yl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 900137-06-6
• MDL Number: MFCD08166702
• PubChem SID: 164308402
• PubChem CID: 9449835

CALCULATED PROPERTIES

• Acid pKa: 3.5082333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10956414
• LogD (pH = 7.4): -1.279079
• Log P: 2.0940616
• Molar Refractivity: 82.6635 cm^3
• Polarizability: 28.690723 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 3.237

Product Information

• Purity: 95%; 95+%