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

• ChemBase ID: 237761
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)9-6-5-8(13)7-14-9/h5-7H,1-4H3
• InChIKey: IEIMZGXYHAJOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-BROMOPYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 652148-98-6
• MDL Number: MFCD09952048
• PubChem SID: 164293671
• PubChem CID: 53338916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.078898
• LogD (pH = 7.4): 4.0789
• Log P: 4.0789
• Molar Refractivity: 61.4925 cm^3
• Polarizability: 25.889961 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%; 98%