({[5-(methylsulfanyl)pyridin-3-yl]sulfanyl}methyl)boronic acid

• ChemBase ID: 87665
• Molecular Formular: C7H10BNO2S2
• Molecular Mass: 215.1008
• Monoisotopic Mass: 215.02460097
• SMILES: n1cc(cc(c1)SC)SCB(O)O
• Canonical SMILES: CSc1cncc(c1)SCB(O)O
• InChI: InChI=1S/C7H10BNO2S2/c1-12-6-2-7(4-9-3-6)13-5-8(10)11/h2-4,10-11H,5H2,1H3
• InChIKey: GHHBNWZAAQZNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[5-(methylsulfanyl)pyridin-3-yl]sulfanyl}methyl)boronic acid
• IUPAC Traditional name: {[5-(methylsulfanyl)pyridin-3-yl]sulfanyl}methylboronic acid
• Synonyms: 5-(Methylthio)pyridin-3-ylthiomethylboronic acid 95%; (5-Methylthio-3-pyridylthio)methylboronic acid; (5-甲基硫-3-吡啶硫代)甲基硼酸

Database IDs

• CAS Number: 913835-66-2
• MDL Number: MFCD08436048
• PubChem SID: 162074705
• PubChem CID: 44119351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7587155
• LogD (pH = 7.4): 1.747819
• Log P: 1.7678
• Molar Refractivity: 53.5857 cm^3
• Polarizability: 22.434824 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.727169

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°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: 95%