N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide

• ChemBase ID: 290909
• Molecular Formular: C15H20BNO3
• Molecular Mass: 273.1352
• Monoisotopic Mass: 273.15362391
• SMILES: C=CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: C=CC(=O)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO3/c1-6-13(18)17-12-10-8-7-9-11(12)16-19-14(2,3)15(4,5)20-16/h6-10H,1H2,2-5H3,(H,17,18)
• InChIKey: RCMMYLJDIVTJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
• IUPAC Traditional name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
• Synonyms: N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acrylamide

Database IDs

• CAS Number: 1218790-42-1
• PubChem SID: 180676440
• PubChem CID: 46739733

CALCULATED PROPERTIES

• Acid pKa: 13.55671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9784
• LogD (pH = 7.4): 3.9783998
• Log P: 3.9784
• Molar Refractivity: 75.2238 cm^3
• Polarizability: 30.478731 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%