[3-(benzylcarbamoyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 92703
• Molecular Formular: C14H13BN2O5
• Molecular Mass: 300.07442
• Monoisotopic Mass: 300.09175193
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NCc1ccccc1)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)NCc1ccccc1)O
• InChI: InChI=1S/C14H13BN2O5/c18-14(16-9-10-4-2-1-3-5-10)11-6-12(15(19)20)8-13(7-11)17(21)22/h1-8,19-20H,9H2,(H,16,18)
• InChIKey: XZIKQHJBSBUSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(benzylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Benzylcarbamoyl)-5-nitrobenzeneboronic acid; 3-(Benzylaminocarbonyl)-5-nitrobenzeneboronic acid 98%; 3-Benzylaminocarbonyl-5-nitrophenylboronic acid; N-Benzyl 3-borono-5-nitrobenzamide; 3-Benzylcarbamoyl-5-nitrobenzeneboronic acid; 3-苄基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-90-0
• MDL Number: MFCD07783882
• PubChem SID: 162079401
• PubChem CID: 44119836

CALCULATED PROPERTIES

• Acid pKa: 8.340691
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.266977
• LogD (pH = 7.4): 2.2207077
• Log P: 2.2676
• Molar Refractivity: 76.5159 cm^3
• Polarizability: 29.703518 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-248°C; 246-248°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%