N-tert-butyl-3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 52950
• Molecular Formular: C17H25BN2O5
• Molecular Mass: 348.2018
• Monoisotopic Mass: 348.18565231
• SMILES: c1c(cc(cc1B1OC(C(O1)(C)C)(C)C)C(=O)NC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-])NC(C)(C)C
• InChI: InChI=1S/C17H25BN2O5/c1-15(2,3)19-14(21)11-8-12(10-13(9-11)20(22)23)18-24-16(4,5)17(6,7)25-18/h8-10H,1-7H3,(H,19,21)
• InChIKey: MOGJLCAUYCKDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-tert-butyl-3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-tert-Butyl-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Database IDs

• MDL Number: MFCD14708229
• PubChem SID: 162057713
• PubChem CID: 46835737

CALCULATED PROPERTIES

• Acid pKa: 13.641755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5853996
• LogD (pH = 7.4): 3.5853999
• Log P: 3.5854
• Molar Refractivity: 90.8185 cm^3
• Polarizability: 36.087543 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%