(5-methoxypyridin-2-yl)boronic acid

• ChemBase ID: 290703
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: COc1cnc(B(O)O)cc1
• Canonical SMILES: COc1ccc(nc1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-5-2-3-6(7(9)10)8-4-5/h2-4,9-10H,1H3
• InChIKey: QXWTVLPBRHGDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxypyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-methoxypyridin-2-ylboronic acid
• Synonyms: (5-Methoxypyridin-2-yl)boronic acid; 5-METHOXYPYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 1142944-78-2
• PubChem SID: 180676234
• PubChem CID: 45090882

CALCULATED PROPERTIES

• Acid pKa: 8.145309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7727732
• LogD (pH = 7.4): 0.7023469
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.18608 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%