(5-methanesulfonylpyridin-3-yl)boronic acid

• ChemBase ID: 87843
• Molecular Formular: C6H8BNO4S
• Molecular Mass: 201.00802
• Monoisotopic Mass: 201.02670914
• SMILES: O=S(=O)(c1cncc(c1)B(O)O)C
• Canonical SMILES: OB(c1cncc(c1)S(=O)(=O)C)O
• InChI: InChI=1S/C6H8BNO4S/c1-13(11,12)6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
• InChIKey: YGXNPQDXWDCWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methanesulfonylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-methanesulfonylpyridin-3-ylboronic acid
• Synonyms: 5-(Methylsulfonyl)pyridine-3-boronic acid; 5-(Methylsulphonyl)pyridine-3-boronic acid; 5-(Methylsulphonyl)pyridine-3-boronic acid 98%; 5-(甲基磺酰基)吡啶-3-硼酸

Database IDs

• CAS Number: 913836-01-8
• MDL Number: MFCD08689536
• PubChem SID: 162074883
• PubChem CID: 44119381

CALCULATED PROPERTIES

• Acid pKa: 8.159909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9012446
• LogD (pH = 7.4): -0.969565
• Log P: -0.9003
• Molar Refractivity: 42.4502 cm^3
• Polarizability: 18.710854 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 123-125°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: 98%