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

• ChemBase ID: 296408
• Molecular Formular: C6H8BNO2S
• Molecular Mass: 169.00922
• Monoisotopic Mass: 169.0368799
• SMILES: B(c1cccnc1SC)(O)O
• Canonical SMILES: CSc1ncccc1B(O)O
• InChI: InChI=1S/C6H8BNO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3
• InChIKey: QLZLLRKAZYHWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072944-21-8
• MDL Number: MFCD09037488
• PubChem SID: 180681939
• PubChem CID: 44755183

CALCULATED PROPERTIES

• Acid pKa: 8.20585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6805204
• LogD (pH = 7.4): 1.6190004
• Log P: 1.6818
• Molar Refractivity: 41.519 cm^3
• Polarizability: 17.54387 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 100°C dec.

Safety Information

• 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: 95%