ethyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase ID: 71241
• Molecular Formular: C9H8FN3O2
• Molecular Mass: 209.1771232
• Monoisotopic Mass: 209.06005473
• SMILES: c12c(ccc(n1)F)c(n[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1ccc(n2)F
• InChI: InChI=1S/C9H8FN3O2/c1-2-15-9(14)7-5-3-4-6(10)11-8(5)13-12-7/h3-4H,2H2,1H3,(H,11,12,13)
• InChIKey: MXCSKBGTKKSUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
• Synonyms: Ethyl 6-fluoro-1H-pyrazolo-[3 ,4-b]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD22378814
• PubChem SID: 162036831
• PubChem CID: 59832185

CALCULATED PROPERTIES

• Acid pKa: 8.808477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.528657
• LogD (pH = 7.4): 1.5126468
• Log P: 1.5288652
• Molar Refractivity: 51.5018 cm^3
• Polarizability: 19.133009 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%