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

• ChemBase ID: 122230
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: c12c(c(cc(n2)c2occc2)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C)c1ccco1
• InChI: InChI=1S/C13H11N3O3/c1-7-11-8(13(17)18)6-9(10-4-3-5-19-10)14-12(11)16(2)15-7/h3-6H,1-2H3,(H,17,18)
• InChIKey: SPJRYTCPPQOHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558226
• PubChem SID: 162216583
• PubChem CID: 16227715

CALCULATED PROPERTIES

• Acid pKa: 3.5115626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5369457
• LogD (pH = 7.4): -1.9224758
• Log P: 1.3085451
• Molar Refractivity: 78.0876 cm^3
• Polarizability: 26.773195 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.668

Product Information

• Purity: 95%