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

• ChemBase ID: 297405
• Molecular Formular: C12H17BBrNO3
• Molecular Mass: 313.98328
• Monoisotopic Mass: 313.04848581
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cnc1OC)Br
• Canonical SMILES: COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)Br
• InChI: InChI=1S/C12H17BBrNO3/c1-11(2)12(3,4)18-13(17-11)9-6-8(14)7-15-10(9)16-5/h6-7H,1-5H3
• InChIKey: KREVUNDLLHRZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 5-Bromo-2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Bromo-2-methoxypyridine-3-boronic acid pinacol ester; 5-溴-2-甲氧基吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1073353-75-9
• MDL Number: MFCD07781157
• PubChem SID: 180682936
• PubChem CID: 24212089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.826198
• LogD (pH = 7.4): 3.8262
• Log P: 3.8262
• Molar Refractivity: 67.9557 cm^3
• Polarizability: 28.44859 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90°C

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: 97%