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

• ChemBase ID: 249818
• Molecular Formular: C18H12ClN3O3
• Molecular Mass: 353.75918
• Monoisotopic Mass: 353.05671894
• SMILES: c12c(c(cc(n2)c2occc2)C(=O)O)cnn1Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc2c1nc(cc2C(=O)O)c1ccco1
• InChI: InChI=1S/C18H12ClN3O3/c19-12-5-3-11(4-6-12)10-22-17-14(9-20-22)13(18(23)24)8-15(21-17)16-2-1-7-25-16/h1-9H,10H2,(H,23,24)
• InChIKey: AUFXIGADXYZBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(4-chlorobenzyl)-6-(2-furyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06660548
• PubChem SID: 164305728
• PubChem CID: 4962711

CALCULATED PROPERTIES

• Acid pKa: 3.508143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.664643
• LogD (pH = 7.4): 0.2760382
• Log P: 3.6491964
• Molar Refractivity: 102.9135 cm^3
• Polarizability: 36.46595 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.88

Product Information

• Purity: 95%