(6-propanoylpyridin-3-yl)boronic acid

• ChemBase ID: 807171
• Molecular Formular: C8H10BNO3
• Molecular Mass: 178.9809
• Monoisotopic Mass: 179.07537359
• SMILES: B(O)(O)c1cnc(cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(cn1)B(O)O
• InChI: InChI=1S/C8H10BNO3/c1-2-8(11)7-4-3-6(5-10-7)9(12)13/h3-5,12-13H,2H2,1H3
• InChIKey: HZCPJGDXFAKKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.256543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6628932
• LogD (pH = 7.4): 0.6074004
• Log P: 0.6637
• Molar Refractivity: 43.1043 cm^3
• Polarizability: 18.236647 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%