(2-fluoro-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 291261
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: Cc1c(B(O)O)c(F)ncc1
• Canonical SMILES: OB(c1c(C)ccnc1F)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-3-9-6(8)5(4)7(10)11/h2-3,10-11H,1H3
• InChIKey: CGDOIUIFXLVQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-fluoro-4-methylpyridin-3-ylboronic acid
• Synonyms: (2-Fluoro-4-methylpyridin-3-yl)boronic acid; 2-FLUORO-4-METHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1029654-30-5
• MDL Number: MFCD07374980
• PubChem SID: 180676792
• PubChem CID: 2763131

CALCULATED PROPERTIES

• Acid pKa: 7.9140267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3901381
• LogD (pH = 7.4): 1.2762486
• Log P: 1.3918
• Molar Refractivity: 34.7189 cm^3
• Polarizability: 14.143256 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%