(5-fluoro-2-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 67268
• Molecular Formular: C6H7BFNO3
• Molecular Mass: 170.9340832
• Monoisotopic Mass: 171.05030171
• SMILES: c1(cc(c(cn1)F)B(O)O)OC
• Canonical SMILES: COc1ncc(c(c1)B(O)O)F
• InChI: InChI=1S/C6H7BFNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3,10-11H,1H3
• InChIKey: VGPMZARHJYGFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 5-fluoro-2-methoxypyridin-4-ylboronic acid
• Synonyms: 5-Fluoro-2-methoxypyridine-4-boronic acid

Database IDs

• CAS Number: 1043869-98-2
• MDL Number: MFCD06657887
• PubChem SID: 162033004
• PubChem CID: 44754837

CALCULATED PROPERTIES

• Acid pKa: 7.908432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91161674
• LogD (pH = 7.4): 0.7964512
• Log P: 0.9133
• Molar Refractivity: 35.4397 cm^3
• Polarizability: 14.966177 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%