(2-methoxy-6-phenylpyridin-3-yl)boronic acid

• ChemBase ID: 289654
• Molecular Formular: C12H12BNO3
• Molecular Mass: 229.03958
• Monoisotopic Mass: 229.09102365
• SMILES: COc1nc(c2ccccc2)ccc1B(O)O
• Canonical SMILES: COc1nc(ccc1B(O)O)c1ccccc1
• InChI: InChI=1S/C12H12BNO3/c1-17-12-10(13(15)16)7-8-11(14-12)9-5-3-2-4-6-9/h2-8,15-16H,1H3
• InChIKey: QKCHRZYPRDYABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-6-phenylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-methoxy-6-phenylpyridin-3-ylboronic acid
• Synonyms: (2-Methoxy-6-phenylpyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1029654-26-9
• MDL Number: MFCD07437978
• PubChem SID: 180675185
• PubChem CID: 2763125

CALCULATED PROPERTIES

• Acid pKa: 8.140056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.856268
• LogD (pH = 7.4): 2.7850382
• Log P: 2.8573
• Molar Refractivity: 59.9875 cm^3
• Polarizability: 26.124784 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%