5-(dihydroxyboranyl)pyridine-2-carboxylic acid

• ChemBase ID: 87949
• Molecular Formular: C6H6BNO4
• Molecular Mass: 166.92714
• Monoisotopic Mass: 167.03898808
• SMILES: n1cc(ccc1C(=O)O)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)C(=O)O)O
• InChI: InChI=1S/C6H6BNO4/c9-6(10)5-2-1-4(3-8-5)7(11)12/h1-3,11-12H,(H,9,10)
• InChIKey: UEKWXZLQKGKCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)pyridine-2-carboxylic acid
• Synonyms: 2-Carboxypyridine-5-boronic acid; 5-Boronopicolinic acid; 5-Boronopyridine-2-carboxylic acid; 6-Carboxypyridine-3-boronic acid 97%; 2-羧基吡啶-5-硼酸

Database IDs

• CAS Number: 913836-11-0
• MDL Number: MFCD09027238
• PubChem SID: 162074989
• PubChem CID: 44119385

CALCULATED PROPERTIES

• Acid pKa: 0.73661727
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7786416
• LogD (pH = 7.4): -3.2637763
• Log P: -0.6812933
• Molar Refractivity: 35.3308 cm^3
• Polarizability: 15.077486 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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%