(6-bromopyridin-2-yl)boronic acid

• ChemBase ID: 812839
• Molecular Formular: C5H5BBrNO2
• Molecular Mass: 201.8137
• Monoisotopic Mass: 200.95967081
• SMILES: B(O)(O)c1nc(ccc1)Br
• Canonical SMILES: Brc1cccc(n1)B(O)O
• InChI: InChI=1S/C5H5BBrNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3,9-10H
• InChIKey: AUOJYGQPHHRLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromopyridin-2-yl)boronic acid
• IUPAC Traditional name: 6-bromopyridin-2-ylboronic acid
• Synonyms: 6-BROMOPYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 440680-34-2

CALCULATED PROPERTIES

• Acid pKa: 7.9375167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2142255
• LogD (pH = 7.4): 2.105664
• Log P: 2.2158
• Molar Refractivity: 37.2251 cm^3
• Polarizability: 15.640224 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%