(3-ethoxypyridin-4-yl)boronic acid

• ChemBase ID: 807259
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1c(cncc1)OCC
• Canonical SMILES: CCOc1cnccc1B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-2-12-7-5-9-4-3-6(7)8(10)11/h3-5,10-11H,2H2,1H3
• InChIKey: SMKGVAUDYNSOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-ethoxypyridin-4-ylboronic acid
• Synonyms: 3-ETHOXYPYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.223684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4165045
• LogD (pH = 7.4): 0.35726234
• Log P: 0.4177
• Molar Refractivity: 39.6584 cm^3
• Polarizability: 17.016682 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%