3-tert-butyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 266406
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12c(n(nc1C(C)(C)C)C)ncc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(nn2C)C(C)(C)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)9-8-5-7(11(16)17)6-13-10(8)15(4)14-9/h5-6H,1-4H3,(H,16,17)
• InChIKey: GQDZSSODSXPNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-tert-butyl-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-tert-butyl-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09045788
• PubChem SID: 164322316
• PubChem CID: 16773438

CALCULATED PROPERTIES

• Acid pKa: 3.7962525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44825068
• LogD (pH = 7.4): -1.107779
• Log P: 2.158263
• Molar Refractivity: 74.6349 cm^3
• Polarizability: 24.470396 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%