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

• ChemBase ID: 253152
• Molecular Formular: C19H14N4O2
• Molecular Mass: 330.34006
• Monoisotopic Mass: 330.11167571
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1cnccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C19H14N4O2/c24-19(25)15-9-17(14-6-2-1-3-7-14)22-18-16(15)11-21-23(18)12-13-5-4-8-20-10-13/h1-11H,12H2,(H,24,25)
• InChIKey: COGYOLZVCQRYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08518931
• PubChem SID: 164309062
• PubChem CID: 16227656

CALCULATED PROPERTIES

• Acid pKa: 3.5041761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1819881
• LogD (pH = 7.4): -0.3538923
• Log P: 1.6873711
• Molar Refractivity: 103.5609 cm^3
• Polarizability: 36.830967 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%