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

• ChemBase ID: 64212
• Molecular Formular: C6H8BNO2S
• Molecular Mass: 169.00922
• Monoisotopic Mass: 169.0368799
• SMILES: c1(B(O)O)cnc(SC)cc1
• Canonical SMILES: CSc1ccc(cn1)B(O)O
• InChI: InChI=1S/C6H8BNO2S/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
• InChIKey: UXWKVPJOPVIIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methylsulfanyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 6-(methylsulfanyl)pyridin-3-ylboronic acid
• Synonyms: 6-(Methylsulphanyl)pyridine-3-boronic acid; 5-Borono-2-(methylmercapto)pyridine; 6-(Methylthio)pyridine-3-boronic acid; 2-Methylthiopyridine-5-boronic acid; 6-(Methylthio)pyridine-3-boronic acid; 6-(甲硫基)吡啶-3-硼酸

Database IDs

• CAS Number: 321438-86-2
• MDL Number: MFCD03788238
• PubChem SID: 162029951
• PubChem CID: 2762705

CALCULATED PROPERTIES

• Acid pKa: 8.428191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6809745
• LogD (pH = 7.4): 1.6430913
• Log P: 1.6818
• Molar Refractivity: 41.519 cm^3
• Polarizability: 17.542158 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%