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

• ChemBase ID: 298412
• Molecular Formular: C7H9BBrNO3
• Molecular Mass: 245.86626
• Monoisotopic Mass: 244.98588555
• SMILES: B(c1cc(cnc1OCC)Br)(O)O
• Canonical SMILES: CCOc1ncc(cc1B(O)O)Br
• InChI: InChI=1S/C7H9BBrNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4,11-12H,2H2,1H3
• InChIKey: VXXXKWUXSALQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-ethoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-bromo-2-ethoxypyridin-3-ylboronic acid
• Synonyms: 5-Bromo-2-ethoxypyridine-3-boronic acid; 5-BROMO-2-ETHOXYPYRIDIN-3-YLBORONIC ACID; 5-溴-2-乙氧基吡啶-3-硼酸

Database IDs

• CAS Number: 871332-98-8
• MDL Number: MFCD07363847
• PubChem SID: 180683943
• PubChem CID: 44886948

CALCULATED PROPERTIES

• Acid pKa: 7.9769707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9066603
• LogD (pH = 7.4): 1.8064891
• Log P: 1.9081
• Molar Refractivity: 47.5947 cm^3
• Polarizability: 19.957024 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-158°C

Safety Information

• 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%