(5-bromo-2-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 87763
• Molecular Formular: C6H7BBrNO3
• Molecular Mass: 231.83968
• Monoisotopic Mass: 230.97023549
• SMILES: n1c(c(cc(c1)Br)B(O)O)OC
• Canonical SMILES: COc1ncc(cc1B(O)O)Br
• InChI: InChI=1S/C6H7BBrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
• InChIKey: KIMPFSRSIJTVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-bromo-2-methoxypyridin-3-ylboronic acid
• Synonyms: 5-Bromo-2-methoxypyridine-3-boronic acid 97%; 5-Bromo-2-methoxypyridine-3-boronic acid; 5-BROMO-2-METHOXYPYRIDINE-3-BORONIC ACID; 5-溴-2-甲氧基吡啶-3-硼酸

Database IDs

• CAS Number: 850864-59-4
• MDL Number: MFCD04973352
• PubChem SID: 162074803
• PubChem CID: 23005340

CALCULATED PROPERTIES

• Acid pKa: 7.9797816
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5641694
• LogD (pH = 7.4): 1.4645747
• Log P: 1.5656
• Molar Refractivity: 42.8461 cm^3
• Polarizability: 18.159588 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%; 98%