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

• ChemBase ID: 87956
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: n1cc(ccc1CO)B(O)O
• Canonical SMILES: OCc1ccc(cn1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c9-4-6-2-1-5(3-8-6)7(10)11/h1-3,9-11H,4H2
• InChIKey: MSUQKXAJTUAESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(hydroxymethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(hydroxymethyl)pyridin-3-ylboronic acid
• Synonyms: (6-(Hydroxymethyl)pyridin-3-yl)boronic acid; 2-(Hydroxymethyl)pyridine-5-boronic acid; (5-Boronopyridin-2-yl)methanol; 2-(Hydroxymethyl)pyridine-5-boronic acid; 6-(Hydroxymethyl)pyridine-3-boronic acid 95%; 2-(羟基甲基)吡啶-5-硼酸

Database IDs

• CAS Number: 913835-98-0
• MDL Number: MFCD09027230
• PubChem SID: 162074996
• PubChem CID: 44118255

CALCULATED PROPERTIES

• Acid pKa: 8.36869
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36153147
• LogD (pH = 7.4): -0.40126878
• Log P: -0.3571
• Molar Refractivity: 34.7403 cm^3
• Polarizability: 15.121759 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-233°C

Safety Information

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