(4-fluoropyridin-3-yl)boronic acid

• ChemBase ID: 100876
• Molecular Formular: C5H5BFNO2
• Molecular Mass: 140.9081032
• Monoisotopic Mass: 141.03973703
• SMILES: n1cc(c(cc1)F)B(O)O
• Canonical SMILES: OB(c1cnccc1F)O
• InChI: InChI=1S/C5H5BFNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3,9-10H
• InChIKey: FJHZOURNTIVCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoropyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-fluoropyridin-3-ylboronic acid
• Synonyms: 3-Borono-4-fluoropyridine; 4-Fluoropyridine-3-boronic acid; B-(4-Fluoro-3-pyridinyl)boronic Acid; (4-Fluoro-3-pyridinyl)boronic Acid; 4-Fluoropyridin-3-yl Boronic Acid

Database IDs

• CAS Number: 860626-80-8
• MDL Number: MFCD07368772
• PubChem SID: 162087544
• PubChem CID: 2782773

CALCULATED PROPERTIES

• Acid pKa: 7.8426037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45907882
• LogD (pH = 7.4): 0.33391538
• Log P: 0.4674
• Molar Refractivity: 28.663 cm^3
• Polarizability: 12.397605 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - F595845

Used in the preparation of oxadiazolylphenylboronic acid derivatives and analogs for use as fatty acid amide hydrolase inhibitors.

REFERENCES

• Winum, J., et al.: Bioorg. Med. Chem. Lett., 15, 3302 (2005)
• Minkkila, A., et al.: J. Med. Chem., 51, 7057 (2005)