(5-bromopyridin-2-yl)boronic acid

• ChemBase ID: 806198
• Molecular Formular: C5H5BBrNO2
• Molecular Mass: 201.8137
• Monoisotopic Mass: 200.95967081
• SMILES: B(O)(O)c1ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)B(O)O
• InChI: InChI=1S/C5H5BBrNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3,9-10H
• InChIKey: DTEZDGLOEZASOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-bromopyridin-2-ylboronic acid
• Synonyms: 5-BROMOPYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 652148-97-5

CALCULATED PROPERTIES

• Acid pKa: 7.985224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8168861
• LogD (pH = 7.4): 1.7184148
• Log P: 1.8183
• Molar Refractivity: 36.3829 cm^3
• Polarizability: 15.5929575 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%