[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]boronic acid

• ChemBase ID: 240341
• Molecular Formular: C12H11BFNO3
• Molecular Mass: 247.0300432
• Monoisotopic Mass: 247.08160184
• SMILES: c1(B(O)O)cc(ccc1OCc1ccncc1)F
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCc1ccncc1
• InChI: InChI=1S/C12H11BFNO3/c14-10-1-2-12(11(7-10)13(16)17)18-8-9-3-5-15-6-4-9/h1-7,16-17H,8H2
• InChIKey: WBYYLCBGOWSLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(pyridin-4-ylmethoxy)phenylboronic acid
• Synonyms: [5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]boronic acid

Database IDs

• MDL Number: MFCD11540676
• PubChem SID: 164296251
• PubChem CID: 43145377

CALCULATED PROPERTIES

• Acid pKa: 8.240499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8840747
• LogD (pH = 7.4): 1.9314308
• Log P: 1.9913
• Molar Refractivity: 59.7388 cm^3
• Polarizability: 24.430578 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%