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

• ChemBase ID: 18585
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12c(c(C(=O)O)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C11H13N3O2/c1-6(2)14-10-9(5-12-14)8(11(15)16)4-7(3)13-10/h4-6H,1-3H3,(H,15,16)
• InChIKey: FZTBEHSMFGKXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-Isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 883544-72-7
• MDL Number: MFCD06805329
• PubChem SID: 160981892
• PubChem CID: 6504219

CALCULATED PROPERTIES

• Acid pKa: 3.5238786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8376255
• LogD (pH = 7.4): -2.2363343
• Log P: 1.1321094
• Molar Refractivity: 70.0999 cm^3
• Polarizability: 22.641726 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%