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

• ChemBase ID: 71277
• Molecular Formular: C12H17BBrNO2
• Molecular Mass: 297.98388
• Monoisotopic Mass: 297.05357119
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)Br)C
• Canonical SMILES: Brc1ncc(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BBrNO2/c1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
• InChIKey: QDYURULIZKUCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-bromo-3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 6-Bromo-5-methylpyridine-3-boronic acid pinacol ester

Database IDs

• CAS Number: 1256360-64-1
• MDL Number: MFCD08063089
• PubChem SID: 162036867
• PubChem CID: 46739720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2449927
• LogD (pH = 7.4): 4.245
• Log P: 4.245
• Molar Refractivity: 67.0624 cm^3
• Polarizability: 27.688637 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT