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

• ChemBase ID: 800716
• Molecular Formular: C12H17BBrNO2
• Molecular Mass: 297.98388
• Monoisotopic Mass: 297.05357119
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BBrNO2/c1-11(2)12(3,4)17-13(16-11)6-9-5-10(14)8-15-7-9/h5,7-8H,6H2,1-4H3
• InChIKey: ARJLQSHKXNEVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC Traditional name: 3-bromo-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• Synonyms: 2-(5-BROMOPYRIDIN-3-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.333569
• LogD (pH = 7.4): 3.3359692
• Log P: 3.336
• Molar Refractivity: 66.18 cm^3
• Polarizability: 27.722742 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%