[3-(morpholine-4-carbonyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 298167
• Molecular Formular: C11H13BN2O6
• Molecular Mass: 280.04172
• Monoisotopic Mass: 280.08666655
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCOCC1)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCOCC1)O
• InChI: InChI=1S/C11H13BN2O6/c15-11(13-1-3-20-4-2-13)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,1-4H2
• InChIKey: GKGNPJBVECYLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholine-4-carbonyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-5-nitrophenylboronic acid
• Synonyms: 3-(4-Morpholinylcarbonyl)-5-nitrobenzeneboronic acid; 3-(4-吗啉基羰基)-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-80-8
• MDL Number: MFCD08056359
• PubChem SID: 180683698
• PubChem CID: 44886940

CALCULATED PROPERTIES

• Acid pKa: 8.241577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39411753
• LogD (pH = 7.4): 0.33675575
• Log P: 0.3949
• Molar Refractivity: 64.8703 cm^3
• Polarizability: 25.724884 Å^3
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%