(2-fluoro-6-methylpyridin-3-yl)boronic acid

• ChemBase ID: 180427
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: c1(c(ccc(n1)C)B(O)O)F
• Canonical SMILES: OB(c1ccc(nc1F)C)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3,10-11H,1H3
• InChIKey: QIIKPLRESDHKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-6-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-fluoro-6-methylpyridin-3-ylboronic acid
• Synonyms: 2-Fluoro-6-methylpyridine-3-boronic acid

Database IDs

• CAS Number: 906744-85-2
• PubChem SID: 164236337
• PubChem CID: 2763132

CALCULATED PROPERTIES

• Acid pKa: 7.9721737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0937461
• LogD (pH = 7.4): 0.9925755
• Log P: 1.0952
• Molar Refractivity: 34.2692 cm^3
• Polarizability: 14.14444 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%