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

• ChemBase ID: 87842
• Molecular Formular: C6H8BNO2S
• Molecular Mass: 169.00922
• Monoisotopic Mass: 169.0368799
• SMILES: n1cc(cc(c1)SC)B(O)O
• Canonical SMILES: CSc1cncc(c1)B(O)O
• InChI: InChI=1S/C6H8BNO2S/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
• InChIKey: QNLQSEKMIZSQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methylsulfanyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(methylsulfanyl)pyridin-3-ylboronic acid
• Synonyms: 5-(Methylthio)pyridine-3-boronic acid 96%; 5-(Methylthio)pyridine-3-boronic acid; 5-(甲基硫代)吡啶-3-硼酸

Database IDs

• CAS Number: 477251-98-2
• MDL Number: MFCD08689538
• PubChem SID: 162074882
• PubChem CID: 22392014

CALCULATED PROPERTIES

• Acid pKa: 8.321411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98026925
• LogD (pH = 7.4): 0.93425655
• Log P: 0.9832
• Molar Refractivity: 41.2055 cm^3
• Polarizability: 17.529295 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-213°C; 210-213°C

Safety Information

• Storage Warning: Irritant
• 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: 96%