(3-bromopyridin-4-yl)boronic acid

• ChemBase ID: 92332
• Molecular Formular: C5H5BBrNO2
• Molecular Mass: 201.8137
• Monoisotopic Mass: 200.95967081
• SMILES: n1cc(c(cc1)B(O)O)Br
• Canonical SMILES: OB(c1ccncc1Br)O
• InChI: InChI=1S/C5H5BBrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
• InChIKey: KGJJYDKVEPQIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromopyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-bromopyridin-4-ylboronic acid
• Synonyms: 3-Bromopyridin-4-ylboronic acid

Database IDs

• CAS Number: 458532-99-5
• MDL Number: MFCD06801678
• PubChem SID: 162079030
• PubChem CID: 23005325

CALCULATED PROPERTIES

• Acid pKa: 8.2741585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1189594
• LogD (pH = 7.4): 1.0655074
• Log P: 1.1197
• Molar Refractivity: 36.0694 cm^3
• Polarizability: 15.5895815 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%