(6-fluoro-5-methylpyridin-3-yl)boronic acid

• ChemBase ID: 32729
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: c1(c(cc(cn1)B(O)O)C)F
• Canonical SMILES: OB(c1cnc(c(c1)C)F)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3
• InChIKey: XCWIMBMPJGQNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-5-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-fluoro-5-methylpyridin-3-ylboronic acid
• Synonyms: 2-Fluoro-3-methylpyridine-5-boronic acid

Database IDs

• CAS Number: 904326-92-7
• MDL Number: MFCD03411562
• PubChem SID: 160996036
• PubChem CID: 17750247

CALCULATED PROPERTIES

• Acid pKa: 8.465029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.391332
• LogD (pH = 7.4): 1.3561188
• Log P: 1.3918
• Molar Refractivity: 34.7189 cm^3
• Polarizability: 14.143294 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%