1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 266393
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1ncc(c2)C(=O)O)C
• InChI: InChI=1S/C11H13N3O2/c1-7(2)6-14-10-8(5-13-14)3-9(4-12-10)11(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
• InChIKey: JXXHBISQTDGFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09050581
• PubChem SID: 164322303
• PubChem CID: 16778107

CALCULATED PROPERTIES

• Acid pKa: 3.7927513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23837152
• LogD (pH = 7.4): -1.7944221
• Log P: 1.4716594
• Molar Refractivity: 70.0852 cm^3
• Polarizability: 22.713242 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%