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

• ChemBase ID: 253344
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c12n(ncc1c(cc(n2)O)C)C(CC)C
• Canonical SMILES: CCC(n1ncc2c1nc(O)cc2C)C
• InChI: InChI=1S/C11H15N3O/c1-4-8(3)14-11-9(6-12-14)7(2)5-10(15)13-11/h5-6,8H,4H2,1-3H3,(H,13,15)
• InChIKey: BLWGJZHWFQZNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol
• IUPAC Traditional name: 4-methyl-1-(sec-butyl)pyrazolo[3,4-b]pyridin-6-ol
• Synonyms: 1-sec-butyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-ol

Database IDs

• MDL Number: MFCD09040457
• PubChem SID: 164309254
• PubChem CID: 16227767

CALCULATED PROPERTIES

• Acid pKa: 11.685153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.669977
• LogD (pH = 7.4): 2.6699698
• Log P: 2.6699924
• Molar Refractivity: 70.1118 cm^3
• Polarizability: 22.73522 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%