(3-methoxypyridin-2-yl)boronic acid

• ChemBase ID: 810521
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: B(O)(O)c1ncccc1OC
• Canonical SMILES: COc1cccnc1B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-5-3-2-4-8-6(5)7(9)10/h2-4,9-10H,1H3
• InChIKey: AGWPKYDCLMHNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypyridin-2-yl)boronic acid
• IUPAC Traditional name: 3-methoxypyridin-2-ylboronic acid
• Synonyms: 3-METHOXYPYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 500707-34-6

CALCULATED PROPERTIES

• Acid pKa: 7.7175717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7710227
• LogD (pH = 7.4): 0.6036396
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.18779 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%