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

• ChemBase ID: 52919
• Molecular Formular: C19H21BN2O5
• Molecular Mass: 368.19144
• Monoisotopic Mass: 368.15435218
• SMILES: c1c(cc(cc1B1OC(C(O1)(C)C)(C)C)C(=O)Nc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C19H21BN2O5/c1-18(2)19(3,4)27-20(26-18)14-10-13(11-16(12-14)22(24)25)17(23)21-15-8-6-5-7-9-15/h5-12H,1-4H3,(H,21,23)
• InChIKey: KSKXAUWSUIJJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011818
• PubChem SID: 162057682
• PubChem CID: 46835730

CALCULATED PROPERTIES

• Acid pKa: 11.573788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9098997
• LogD (pH = 7.4): 4.9098716
• Log P: 4.9099
• Molar Refractivity: 98.5713 cm^3
• Polarizability: 38.477577 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%