1-{2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-4-yl}ethan-1-one

• ChemBase ID: 800775
• Molecular Formular: C14H20BNO3
• Molecular Mass: 261.1245
• Monoisotopic Mass: 261.15362391
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nccc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1ccnc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO3/c1-10(17)11-6-7-16-12(8-11)9-15-18-13(2,3)14(4,5)19-15/h6-8H,9H2,1-5H3
• InChIKey: SIQWYIIAZLDBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-4-yl}ethanone
• Synonyms: 2-(4-ACETYLPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• Acid pKa: 15.786912
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1315832
• LogD (pH = 7.4): 2.1321921
• Log P: 2.1322
• Molar Refractivity: 68.2718 cm^3
• Polarizability: 28.694656 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%