(5-acetylpyridin-3-yl)boronic acid

• ChemBase ID: 803390
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: B(O)(O)c1cncc(c1)C(=O)C
• Canonical SMILES: OB(c1cncc(c1)C(=O)C)O
• InChI: InChI=1S/C7H8BNO3/c1-5(10)6-2-7(8(11)12)4-9-3-6/h2-4,11-12H,1H3
• InChIKey: MJFGIOXMWMNLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-acetylpyridin-3-ylboronic acid
• Synonyms: 5-ACETYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1033745-21-9

CALCULATED PROPERTIES

• Acid pKa: 8.26112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36486444
• LogD (pH = 7.4): -0.41935113
• Log P: -0.3636
• Molar Refractivity: 38.8494 cm^3
• Polarizability: 16.39858 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%