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

• ChemBase ID: 264291
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1C(CC)C
• Canonical SMILES: CCC(n1ncc2c1nc(cc2C(=O)O)C1CC1)C
• InChI: InChI=1S/C14H17N3O2/c1-3-8(2)17-13-11(7-15-17)10(14(18)19)6-12(16-13)9-4-5-9/h6-9H,3-5H2,1-2H3,(H,18,19)
• InChIKey: ZYNVJPTVIHFKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741609
• PubChem SID: 164320201
• PubChem CID: 16794782

CALCULATED PROPERTIES

• Acid pKa: 3.5223126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46323004
• LogD (pH = 7.4): -0.93448627
• Log P: 2.434428
• Molar Refractivity: 82.0231 cm^3
• Polarizability: 27.428617 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%