(3-{[(benzyloxy)carbonyl]amino}-5-nitrophenyl)boronic acid

• ChemBase ID: 92801
• Molecular Formular: C14H13BN2O6
• Molecular Mass: 316.07382
• Monoisotopic Mass: 316.08666655
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])NC(=O)OCc1ccccc1)(O)O
• Canonical SMILES: O=C(Nc1cc(cc(c1)[N+](=O)[O-])B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H13BN2O6/c18-14(23-9-10-4-2-1-3-5-10)16-12-6-11(15(19)20)7-13(8-12)17(21)22/h1-8,19-20H,9H2,(H,16,18)
• InChIKey: DNBCLFIDIDSVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(benzyloxy)carbonyl]amino}-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-5-nitrophenylboronic acid
• Synonyms: 3-(Benzyloxycarbonylamino)-5-nitrobenzeneboronic acid; 3-Amino-5-nitrobenzeneboronic acid, CBZ protected 98%; 3-Benzyloxycarbonylamino-5-nitrophenylboronic acid; Benzyl (3-borono-5-nitro)phenylcarbamate; 3-Benzyloxycarbonylamino-5-nitrobenzeneboronic acid; 3-苄氧基羰基氨基-5-硝基苯硼酸

Database IDs

• CAS Number: 874219-56-4
• MDL Number: MFCD08235090
• PubChem SID: 162079499
• PubChem CID: 44119858

CALCULATED PROPERTIES

• Acid pKa: 8.304552
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3201232
• LogD (pH = 7.4): 3.2700663
• Log P: 3.3208
• Molar Refractivity: 78.0232 cm^3
• Polarizability: 30.62943 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C; 218-220°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%