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

• ChemBase ID: 267278
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12c(c(C(=O)O)cc(n2)C)cnn1C(CC)C
• Canonical SMILES: CCC(n1ncc2c1nc(C)cc2C(=O)O)C
• InChI: InChI=1S/C12H15N3O2/c1-4-8(3)15-11-10(6-13-15)9(12(16)17)5-7(2)14-11/h5-6,8H,4H2,1-3H3,(H,16,17)
• InChIKey: IQLFFGJLHQSXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-(sec-butyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(butan-2-yl)-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805330
• PubChem SID: 164323188
• PubChem CID: 16790890

CALCULATED PROPERTIES

• Acid pKa: 3.5238643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31511095
• LogD (pH = 7.4): -1.7138145
• Log P: 1.6546319
• Molar Refractivity: 74.6239 cm^3
• Polarizability: 24.477552 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%