4,6-bis(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-ol

• ChemBase ID: 45030
• Molecular Formular: C8H3F6N3O
• Molecular Mass: 271.1193392
• Monoisotopic Mass: 271.01803105
• SMILES: c12c(nc(C(F)(F)F)cc1C(F)(F)F)[nH]nc2O
• Canonical SMILES: FC(c1cc(nc2c1c(O)n[nH]2)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H3F6N3O/c9-7(10,11)2-1-3(8(12,13)14)15-5-4(2)6(18)17-16-5/h1H,(H2,15,16,17,18)
• InChIKey: OPBHNLKZFXNZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-bis(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-ol
• IUPAC Traditional name: 4,6-bis(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-ol
• Synonyms: 4,6-Bis(trifluoromethyl)-1H-pyrazolo-[3,4-b]pyridin-3-ol; 4,6-bis(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-ol

Database IDs

• MDL Number: MFCD12827802
• PubChem SID: 162049793
• PubChem CID: 1262956

CALCULATED PROPERTIES

• Acid pKa: 7.187648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8698928
• LogD (pH = 7.4): 2.4728065
• Log P: 2.8785367
• Molar Refractivity: 47.7386 cm^3
• Polarizability: 16.81374 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 290 °C; >290°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%