(3,5-dibromopyridin-4-yl)boronic acid

• ChemBase ID: 82249
• Molecular Formular: C5H4BBr2NO2
• Molecular Mass: 280.70976
• Monoisotopic Mass: 278.87018277
• SMILES: n1cc(c(c(c1)Br)B(O)O)Br
• Canonical SMILES: OB(c1c(Br)cncc1Br)O
• InChI: InChI=1S/C5H4BBr2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2,10-11H
• InChIKey: CCCKCHBPJIPSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dibromopyridin-4-yl)boronic acid
• IUPAC Traditional name: 3,5-dibromopyridin-4-ylboronic acid
• Synonyms: 3,5-Dibromopyridine-4-boronic acid

Database IDs

• MDL Number: MFCD09414708
• PubChem SID: 162069368
• PubChem CID: 44119097

CALCULATED PROPERTIES

• Acid pKa: 8.001425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9101403
• LogD (pH = 7.4): 1.8148918
• Log P: 1.9115
• Molar Refractivity: 43.6922 cm^3
• Polarizability: 18.735668 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold