(2,5-dibromopyridin-3-yl)boronic acid

• ChemBase ID: 32599
• Molecular Formular: C5H4BBr2NO2
• Molecular Mass: 280.70976
• Monoisotopic Mass: 278.87018277
• SMILES: c1(c(cc(cn1)Br)B(O)O)Br
• Canonical SMILES: Brc1cnc(c(c1)B(O)O)Br
• InChI: InChI=1S/C5H4BBr2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
• InChIKey: CBWWZYPUCZRZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dibromopyridin-3-yl)boronic acid
• IUPAC Traditional name: 2,5-dibromopyridin-3-ylboronic acid
• Synonyms: 2,5-Dibromopyridine-3-boronic acid; 2,5-Dibromopyridine-3-boronic acid 97%

Database IDs

• CAS Number: 852228-14-9
• MDL Number: MFCD07368561
• PubChem SID: 160995906
• PubChem CID: 18525925

CALCULATED PROPERTIES

• Acid pKa: 8.019199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3076952
• LogD (pH = 7.4): 2.2158835
• Log P: 2.309
• Molar Refractivity: 44.5344 cm^3
• Polarizability: 18.779915 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%