(6-ethoxypyridin-2-yl)boronic acid

• ChemBase ID: 804906
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1nc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(n1)B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-2-12-7-5-3-4-6(9-7)8(10)11/h3-5,10-11H,2H2,1H3
• InChIKey: GKYDQFHHCDAUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethoxypyridin-2-yl)boronic acid
• IUPAC Traditional name: 6-ethoxypyridin-2-ylboronic acid
• Synonyms: 6-ETHOXYPYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 913373-41-8

CALCULATED PROPERTIES

• Acid pKa: 7.935738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8133178
• LogD (pH = 7.4): 1.7043638
• Log P: 1.8149
• Molar Refractivity: 40.2854 cm^3
• Polarizability: 17.021334 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%