(2-bromopyridin-4-yl)boronic acid

• ChemBase ID: 296497
• Molecular Formular: C5H5BBrNO2
• Molecular Mass: 201.8137
• Monoisotopic Mass: 200.95967081
• SMILES: B(c1ccnc(c1)Br)(O)O
• Canonical SMILES: Brc1nccc(c1)B(O)O
• InChI: InChI=1S/C5H5BBrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3,9-10H
• InChIKey: DFIKFQMGZNTFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromopyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-bromopyridin-4-ylboronic acid
• Synonyms: 2-Bromopyridine-4-boronic acid; 2-BROMOPYRIDINE-4-BORONIC ACID; 2-溴吡啶-4-硼酸

Database IDs

• CAS Number: 458532-94-0
• MDL Number: MFCD06798244
• PubChem SID: 180682028
• PubChem CID: 12060162

CALCULATED PROPERTIES

• Acid pKa: 8.469824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5167371
• LogD (pH = 7.4): 1.4818954
• Log P: 1.5172
• Molar Refractivity: 36.9116 cm^3
• Polarizability: 15.636966 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%