(2-bromo-5-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 807662
• Molecular Formular: C6H7BBrNO3
• Molecular Mass: 231.83968
• Monoisotopic Mass: 230.97023549
• SMILES: B(O)(O)c1cc(ncc1OC)Br
• Canonical SMILES: COc1cnc(cc1B(O)O)Br
• InChI: InChI=1S/C6H7BBrNO3/c1-12-5-3-9-6(8)2-4(5)7(10)11/h2-3,10-11H,1H3
• InChIKey: SCSULHVJKCOJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-bromo-5-methoxypyridin-4-ylboronic acid
• Synonyms: 2-BROMO-5-METHOXYPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1072952-48-7

CALCULATED PROPERTIES

• Acid pKa: 8.139452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2635102
• LogD (pH = 7.4): 1.1921506
• Log P: 1.2645
• Molar Refractivity: 43.3748 cm^3
• Polarizability: 18.204792 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%