(2-formyl-6-methylpyridin-4-yl)boronic acid

• ChemBase ID: 814734
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: B(O)(O)c1cc(nc(c1)C)C=O
• Canonical SMILES: O=Cc1cc(cc(n1)C)B(O)O
• InChI: InChI=1S/C7H8BNO3/c1-5-2-6(8(11)12)3-7(4-10)9-5/h2-4,11-12H,1H3
• InChIKey: ASUPMLNAKSVDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-6-methylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-formyl-6-methylpyridin-4-ylboronic acid
• Synonyms: 2-formyl-6-methylpyridin-4-ylboronic acid

CALCULATED PROPERTIES

• Acid pKa: 8.484047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9312611
• LogD (pH = 7.4): 0.8975881
• Log P: 0.9318
• Molar Refractivity: 39.2369 cm^3
• Polarizability: 16.33107 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%