(3-ethoxy-5-methylpyridin-4-yl)boronic acid

• ChemBase ID: 807255
• Molecular Formular: C8H12BNO3
• Molecular Mass: 180.99678
• Monoisotopic Mass: 181.09102365
• SMILES: B(O)(O)c1c(cncc1C)OCC
• Canonical SMILES: CCOc1cncc(c1B(O)O)C
• InChI: InChI=1S/C8H12BNO3/c1-3-13-7-5-10-4-6(2)8(7)9(11)12/h4-5,11-12H,3H2,1-2H3
• InChIKey: SOCQJHGXIZPKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-5-methylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-ethoxy-5-methylpyridin-4-ylboronic acid
• Synonyms: 3-ETHOXY-5-METHYLPYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.303074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88301694
• LogD (pH = 7.4): 0.8339809
• Log P: 0.8849
• Molar Refractivity: 44.6996 cm^3
• Polarizability: 18.777672 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%