N-butyl-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 89537
• Molecular Formular: C18H28BNO3
• Molecular Mass: 317.23082
• Monoisotopic Mass: 317.21622416
• SMILES: B1(c2c(ccc(c2)C(=O)NCCCC)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCCCNC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C18H28BNO3/c1-7-8-11-20-16(21)14-10-9-13(2)15(12-14)19-22-17(3,4)18(5,6)23-19/h9-10,12H,7-8,11H2,1-6H3,(H,20,21)
• InChIKey: DMKGEZDKRBNXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-butyl-4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-(But-1-yl)-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 2-{5-[(But-1-yl)carbamoyl]-2-methylphenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-[(But-1-yl)carbamoyl]-2-methylbenzeneboronic acid, pinacol ester

Database IDs

• PubChem SID: 162104696
• PubChem CID: 71300055

CALCULATED PROPERTIES

• Acid pKa: 14.770521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4725995
• LogD (pH = 7.4): 4.4726
• Log P: 4.4726
• Molar Refractivity: 88.603 cm^3
• Polarizability: 35.960827 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon