[5-fluoro-2-(pyridin-2-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 240334
• Molecular Formular: C12H11BFNO3
• Molecular Mass: 247.0300432
• Monoisotopic Mass: 247.08160184
• SMILES: c1(B(O)O)cc(ccc1OCc1ncccc1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCc1ccccn1
• InChI: InChI=1S/C12H11BFNO3/c14-9-4-5-12(11(7-9)13(16)17)18-8-10-3-1-2-6-15-10/h1-7,16-17H,8H2
• InChIKey: KSVNWDKKSZTPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(pyridin-2-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(pyridin-2-ylmethoxy)phenylboronic acid
• Synonyms: [5-fluoro-2-(pyridin-2-ylmethoxy)phenyl]boronic acid

Database IDs

• MDL Number: MFCD11540674
• PubChem SID: 164296244
• PubChem CID: 43327937

CALCULATED PROPERTIES

• Acid pKa: 8.23897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1328125
• LogD (pH = 7.4): 2.0830204
• Log P: 2.1416
• Molar Refractivity: 59.2166 cm^3
• Polarizability: 24.431925 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%