(pyridin-2-yl)boronic acid

• ChemBase ID: 298413
• Molecular Formular: C5H6BNO2
• Molecular Mass: 122.91764
• Monoisotopic Mass: 123.04915884
• SMILES: B(c1ccccn1)(O)O
• Canonical SMILES: OB(c1ccccn1)O
• InChI: InChI=1S/C5H6BNO2/c8-6(9)5-3-1-2-4-7-5/h1-4,8-9H
• InChIKey: UMLDUMMLRZFROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-2-yl)boronic acid
• IUPAC Traditional name: pyridin-2-ylboronic acid
• Synonyms: 2-PYRIDINEBORONIC ACID; Pyridine-2-boronic acid; 吡啶-2-硼酸

Database IDs

• CAS Number: 197958-29-5
• MDL Number: MFCD00151844
• PubChem SID: 180683944
• PubChem CID: 2762745

CALCULATED PROPERTIES

• Acid pKa: 8.011822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0249918
• LogD (pH = 7.4): 0.93193686
• Log P: 1.0265
• Molar Refractivity: 28.7601 cm^3
• Polarizability: 12.644792 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

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%