[6-(benzyloxy)pyridin-3-yl]boronic acid

• ChemBase ID: 83067
• Molecular Formular: C12H12BNO3
• Molecular Mass: 229.03958
• Monoisotopic Mass: 229.09102365
• SMILES: n1cc(ccc1OCc1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)OCc1ccccc1)O
• InChI: InChI=1S/C12H12BNO3/c15-13(16)11-6-7-12(14-8-11)17-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2
• InChIKey: CUZOGAUUSKBDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(benzyloxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(benzyloxy)pyridin-3-ylboronic acid
• Synonyms: 6-Benzyloxypyridine-3-boronic acid; 6-(Benzyloxy)pyridine-3-boronic acid; 2-(Benzyloxy)pyridine-5-boronic acid; 6-BENZYLOXYPYRIDINE-3-BORONIC ACID; 6-苄氧基吡啶-3-硼酸

Database IDs

• CAS Number: 929250-35-1
• MDL Number: MFCD06798262
• PubChem SID: 162070186
• PubChem CID: 17750216

CALCULATED PROPERTIES

• Acid pKa: 8.523871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5499313
• LogD (pH = 7.4): 2.5190806
• Log P: 2.5504
• Molar Refractivity: 59.8359 cm^3
• Polarizability: 24.746233 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%