1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 802081
• Molecular Formular: C13H18BNO3
• Molecular Mass: 247.09792
• Monoisotopic Mass: 247.13797384
• SMILES: C(=O)(C)c1cnc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)c1ccc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-9(16)10-6-7-11(15-8-10)14-17-12(2,3)13(4,5)18-14/h6-8H,1-5H3
• InChIKey: KGFANVQJXVJRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]ethanone
• Synonyms: 1-[6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-3-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.292747
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5955937
• LogD (pH = 7.4): 2.5956
• Log P: 2.5956
• Molar Refractivity: 64.2725 cm^3
• Polarizability: 26.844158 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%