6-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 250575
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(n(nc2)Cc2ccc(cc2)C)nc(cc1C(=O)O)C
• Canonical SMILES: Cc1ccc(cc1)Cn1ncc2c1nc(C)cc2C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-10-3-5-12(6-4-10)9-19-15-14(8-17-19)13(16(20)21)7-11(2)18-15/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: YYXAQSFNYXGRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-methyl-1-(4-methylbenzyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07352244
• PubChem SID: 164306485
• PubChem CID: 7131247

CALCULATED PROPERTIES

• Acid pKa: 3.5237768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6268311
• LogD (pH = 7.4): -0.77184063
• Log P: 2.596621
• Molar Refractivity: 90.5863 cm^3
• Polarizability: 30.29765 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.681

Product Information

• Purity: 95%