N-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)acetamide

• ChemBase ID: 813650
• Molecular Formular: C14H20BNO3
• Molecular Mass: 261.1245
• Monoisotopic Mass: 261.15362391
• SMILES: C(C(=O)Nc1ccccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(Nc1ccccc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)10-12(17)16-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,17)
• InChIKey: SLQZWOWUBCVLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)acetamide
• IUPAC Traditional name: N-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)acetamide
• Synonyms: 2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ACETANILIDE

Database IDs

• CAS Number: 380430-61-5

CALCULATED PROPERTIES

• Acid pKa: 14.352994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2905
• LogD (pH = 7.4): 3.2905
• Log P: 3.2905
• Molar Refractivity: 70.2974 cm^3
• Polarizability: 28.896168 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%