(5-ethoxypyridin-3-yl)boronic acid

• ChemBase ID: 807262
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1cncc(c1)OCC
• Canonical SMILES: CCOc1cncc(c1)B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-2-12-7-3-6(8(10)11)4-9-5-7/h3-5,10-11H,2H2,1H3
• InChIKey: DGHVOODLUQFVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1224436-34-3

CALCULATED PROPERTIES

• Acid pKa: 8.285008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4128061
• LogD (pH = 7.4): 0.36469707
• Log P: 0.4177
• Molar Refractivity: 39.6584 cm^3
• Polarizability: 17.014515 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%