(2-ethoxypyridin-4-yl)boronic acid

• ChemBase ID: 807246
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: B(O)(O)c1cc(ncc1)OCC
• Canonical SMILES: CCOc1nccc(c1)B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-2-12-7-5-6(8(10)11)3-4-9-7/h3-5,10-11H,2H2,1H3
• InChIKey: ZQABQGHEJQIWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-ethoxypyridin-4-ylboronic acid
• Synonyms: 2-ETHOXYPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1072946-58-7

CALCULATED PROPERTIES

• Acid pKa: 8.458328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1158205
• LogD (pH = 7.4): 1.0800866
• Log P: 1.1163
• Molar Refractivity: 39.9719 cm^3
• Polarizability: 17.017757 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%