(2-ethoxy-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 807254
• Molecular Formular: C8H12BNO3
• Molecular Mass: 180.99678
• Monoisotopic Mass: 181.09102365
• SMILES: B(O)(O)c1c(nccc1C)OCC
• Canonical SMILES: CCOc1nccc(c1B(O)O)C
• InChI: InChI=1S/C8H12BNO3/c1-3-13-8-7(9(11)12)6(2)4-5-10-8/h4-5,11-12H,3H2,1-2H3
• InChIKey: RXEMDUDOXFSVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-ethoxy-4-methylpyridin-3-ylboronic acid
• Synonyms: 2-ETHOXY-4-METHYLPYRIDINE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.132653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5814531
• LogD (pH = 7.4): 1.5100738
• Log P: 1.5835
• Molar Refractivity: 45.0131 cm^3
• Polarizability: 18.778072 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%