(2-ethyl-6-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 807238
• Molecular Formular: C8H12BNO3
• Molecular Mass: 180.99678
• Monoisotopic Mass: 181.09102365
• SMILES: B(O)(O)c1c(nc(cc1)OC)CC
• Canonical SMILES: CCc1nc(OC)ccc1B(O)O
• InChI: InChI=1S/C8H12BNO3/c1-3-7-6(9(11)12)4-5-8(10-7)13-2/h4-5,11-12H,3H2,1-2H3
• InChIKey: MAOKCLBYGZDJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethyl-6-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-ethyl-6-methoxypyridin-3-ylboronic acid
• Synonyms: 6-METHOXY-2-ETHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 848360-87-2

CALCULATED PROPERTIES

• Acid pKa: 8.612529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5717806
• LogD (pH = 7.4): 1.5468901
• Log P: 1.5726
• Molar Refractivity: 44.4417 cm^3
• Polarizability: 18.77709 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%