[3-(tert-butylcarbamoyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 298322
• Molecular Formular: C11H15BN2O5
• Molecular Mass: 266.0582
• Monoisotopic Mass: 266.10740199
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NC(C)(C)C)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)NC(C)(C)C)O
• InChI: InChI=1S/C11H15BN2O5/c1-11(2,3)13-10(15)7-4-8(12(16)17)6-9(5-7)14(18)19/h4-6,16-17H,1-3H3,(H,13,15)
• InChIKey: OUMNTSXALLQRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(tert-butylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(tert-butylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(tert-Butylaminocarbonyl)-5-nitrophenylboronic acid; N-tert-butyl 3-borono-5-nitrobenzamide; 3-tert-Butylcarbamoyl-5-nitrobenzeneboronic acid; 3-叔丁基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-87-5
• MDL Number: MFCD07783879
• PubChem SID: 180683853
• PubChem CID: 44886943

CALCULATED PROPERTIES

• Acid pKa: 8.242766
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3240197
• LogD (pH = 7.4): 1.2668047
• Log P: 1.3248
• Molar Refractivity: 64.7047 cm^3
• Polarizability: 25.680944 Å^3
• Polar Surface Area: 112.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C

Safety Information

• 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%