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

• ChemBase ID: 253147
• Molecular Formular: C17H12N4O3
• Molecular Mass: 320.30218
• Monoisotopic Mass: 320.09094026
• SMILES: c12c(c(cc(n2)c2cnccc2)C(=O)O)cnn1Cc1occc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccco1)c1cccnc1
• InChI: InChI=1S/C17H12N4O3/c22-17(23)13-7-15(11-3-1-5-18-8-11)20-16-14(13)9-19-21(16)10-12-4-2-6-24-12/h1-9H,10H2,(H,22,23)
• InChIKey: BBJCDSQMEHEMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-6-(pyridin-3-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(2-furylmethyl)-6-pyridin-3-yl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040383
• PubChem SID: 164309057
• PubChem CID: 16227651

CALCULATED PROPERTIES

• Acid pKa: 3.436383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.045921035
• LogD (pH = 7.4): -1.4994458
• Log P: 0.94643545
• Molar Refractivity: 95.9518 cm^3
• Polarizability: 33.692993 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%