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

• ChemBase ID: 292202
• Molecular Formular: C17H26BNO3
• Molecular Mass: 303.20424
• Monoisotopic Mass: 303.2005741
• SMILES: O=C(NC(C)C)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CC(NC(=O)Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H26BNO3/c1-12(2)19-15(20)11-13-8-7-9-14(10-13)18-21-16(3,4)17(5,6)22-18/h7-10,12H,11H2,1-6H3,(H,19,20)
• InChIKey: FIUUPCPMJWVMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-isopropyl-2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• Synonyms: N-Isopropyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

Database IDs

• CAS Number: 1256359-88-2
• MDL Number: MFCD17015828
• PubChem SID: 180677733
• PubChem CID: 53217189

CALCULATED PROPERTIES

• Acid pKa: 15.496784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6686
• LogD (pH = 7.4): 3.6686
• Log P: 3.6686
• Molar Refractivity: 82.907 cm^3
• Polarizability: 34.412647 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%