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

• ChemBase ID: 807252
• Molecular Formular: C8H12BNO3
• Molecular Mass: 180.99678
• Monoisotopic Mass: 181.09102365
• SMILES: B(O)(O)c1cnc(cc1C)OCC
• Canonical SMILES: CCOc1ncc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H12BNO3/c1-3-13-8-4-6(2)7(5-10-8)9(11)12/h4-5,11-12H,3H2,1-2H3
• InChIKey: KAACOMLXVNTIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethoxy-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-ethoxy-4-methylpyridin-3-ylboronic acid
• Synonyms: 6-ETHOXY-4-METHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1256355-37-9

CALCULATED PROPERTIES

• Acid pKa: 8.598019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5824182
• LogD (pH = 7.4): 1.5569392
• Log P: 1.5835
• Molar Refractivity: 45.0131 cm^3
• Polarizability: 18.775978 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%