(6-acetylpyridin-3-yl)boronic acid

• ChemBase ID: 807172
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: B(O)(O)c1cnc(cc1)C(=O)C
• Canonical SMILES: OB(c1ccc(nc1)C(=O)C)O
• InChI: InChI=1S/C7H8BNO3/c1-5(10)7-3-2-6(4-9-7)8(11)12/h2-4,11-12H,1H3
• InChIKey: UWZJNMVLRSEKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-acetylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-acetylpyridin-3-ylboronic acid
• Synonyms: 6-ACETYLPYRIDINE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.259023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.034693185
• LogD (pH = 7.4): -0.020498713
• Log P: 0.0355
• Molar Refractivity: 38.4774 cm^3
• Polarizability: 16.403746 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%