5-(dihydroxyboranyl)pyridine-3-carboxylic acid

• ChemBase ID: 90854
• Molecular Formular: C6H6BNO4
• Molecular Mass: 166.92714
• Monoisotopic Mass: 167.03898808
• SMILES: n1cc(cc(c1)B(O)O)C(=O)O
• Canonical SMILES: OB(c1cncc(c1)C(=O)O)O
• InChI: InChI=1S/C6H6BNO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3,11-12H,(H,9,10)
• InChIKey: XKDATYTUCBKUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)pyridine-3-carboxylic acid
• Synonyms: 5-Borononicotinic acid; 5-Carboxypyridine-3-boronic acid; 5-Carboxypyridine-3-boronic acid; 5-羧基吡啶-3-硼酸

Database IDs

• CAS Number: 913836-03-0
• MDL Number: MFCD02323212
• PubChem SID: 162077563
• PubChem CID: 3560503

CALCULATED PROPERTIES

• Acid pKa: 3.7576325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9503639
• LogD (pH = 7.4): -3.5837243
• Log P: -0.30604467
• Molar Refractivity: 35.7028 cm^3
• Polarizability: 15.0713625 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230°C; 226-230°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 98%