4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol

• ChemBase ID: 110593
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: Cc1nc2c(c(C)c1)c(O)n[nH]2
• Canonical SMILES: Cc1cc(C)c2c(n1)[nH]nc2O
• InChI: InChI=1S/C8H9N3O/c1-4-3-5(2)9-7-6(4)8(12)11-10-7/h3H,1-2H3,(H2,9,10,11,12)
• InChIKey: CMSUKWHWNLICEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol
• IUPAC Traditional name: 4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol
• Synonyms: 4,6-DIMETHYL-3-HYDROXYPYRAZOLO-(3-4-β) PYRIDINE

Database IDs

• CAS Number: 28491-67-0
• PubChem SID: 162088955
• PubChem CID: 230045

CALCULATED PROPERTIES

• Acid pKa: 7.6406603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.356117
• LogD (pH = 7.4): 1.3349416
• Log P: 1.3817811
• Molar Refractivity: 45.7959 cm^3
• Polarizability: 17.217611 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215639

MP Biomedicals Rare Chemical collection