2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 71337
• Molecular Formular: C12H18BNO2S
• Molecular Mass: 251.15282
• Monoisotopic Mass: 251.11513022
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(SC)cc1
• Canonical SMILES: CSc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO2S/c1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h6-8H,1-5H3
• InChIKey: SZKBDXPXVCJLSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 6-(Methylsulfanyl)pyridine-3-boronic acid pinacol ester; 2-Methylthio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Methylthio)pyridine-3-boronic acid pinacol ester; 6-(甲硫基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 849934-89-0
• MDL Number: MFCD09037495
• PubChem SID: 162036927
• PubChem CID: 44755191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9421015
• LogD (pH = 7.4): 3.9423962
• Log P: 3.9424
• Molar Refractivity: 66.6286 cm^3
• Polarizability: 28.003674 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• Storage Warning: IRRITANT
• 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%