(2,5-dibromopyridin-4-yl)boronic acid

• ChemBase ID: 101851
• Molecular Formular: C5H4BBr2NO2
• Molecular Mass: 280.70976
• Monoisotopic Mass: 278.87018277
• SMILES: c1(cc(ncc1Br)Br)B(O)O
• Canonical SMILES: Brc1ncc(c(c1)B(O)O)Br
• InChI: InChI=1S/C5H4BBr2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
• InChIKey: GIYVWMBVVVLFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dibromopyridin-4-yl)boronic acid
• IUPAC Traditional name: 2,5-dibromopyridin-4-ylboronic acid
• Synonyms: 2,5-dibromo-4-pyridinylboronic acid

Database IDs

• CAS Number: 1031843-77-2
• MDL Number: MFCD11109338
• PubChem SID: 162087995
• PubChem CID: 43811075

CALCULATED PROPERTIES

• Acid pKa: 8.191168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3081214
• LogD (pH = 7.4): 2.2442055
• Log P: 2.309
• Molar Refractivity: 44.5344 cm^3
• Polarizability: 18.780241 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%