1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 249996
• Molecular Formular: C19H13N3O5
• Molecular Mass: 363.32362
• Monoisotopic Mass: 363.08552053
• SMILES: c12c(c(cc(n2)c2occc2)C(=O)O)cnn1Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C19H13N3O5/c23-19(24)12-7-14(15-2-1-5-25-15)21-18-13(12)8-20-22(18)9-11-3-4-16-17(6-11)27-10-26-16/h1-8H,9-10H2,(H,23,24)
• InChIKey: ALISJBFFRCUEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(furan-2-yl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-6-(2-furyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07339031
• PubChem SID: 164305906
• PubChem CID: 4962850

CALCULATED PROPERTIES

• Acid pKa: 3.508143
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6838321
• LogD (pH = 7.4): -0.7047729
• Log P: 2.6683853
• Molar Refractivity: 103.8756 cm^3
• Polarizability: 37.080524 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.732

Product Information

• Purity: 95%