4-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridin-6-ol

• ChemBase ID: 253337
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c12n(ncc1c(cc(n2)O)C)CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1nc(O)cc2C)C
• InChI: InChI=1S/C11H15N3O/c1-7(2)6-14-11-9(5-12-14)8(3)4-10(15)13-11/h4-5,7H,6H2,1-3H3,(H,13,15)
• InChIKey: KOYQVHXLLWYDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridin-6-ol
• IUPAC Traditional name: 4-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-6-ol
• Synonyms: 1-isobutyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol

Database IDs

• MDL Number: MFCD09040452
• PubChem SID: 164309247
• PubChem CID: 16227761

CALCULATED PROPERTIES

• Acid pKa: 11.688444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6183739
• LogD (pH = 7.4): 2.618368
• Log P: 2.61839
• Molar Refractivity: 70.1646 cm^3
• Polarizability: 22.735289 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%