{3-nitro-5-[(propan-2-yl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 92706
• Molecular Formular: C10H13BN2O5
• Molecular Mass: 252.03162
• Monoisotopic Mass: 252.09175193
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NC(C)C)(O)O
• Canonical SMILES: CC(NC(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O)C
• InChI: InChI=1S/C10H13BN2O5/c1-6(2)12-10(14)7-3-8(11(15)16)5-9(4-7)13(17)18/h3-6,15-16H,1-2H3,(H,12,14)
• InChIKey: PYKABFXJAFKIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-nitro-5-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(isopropylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Isopropylaminocarbonyl)-5-nitrophenylboronic acid; 3-Isopropylcarbamoyl-5-nitrobenzeneboronic acid; 3-(Isopropylcarbamoyl)-5-nitrobenzeneboronic acid; 3-(Isopropylcarbamoyl)-5-nitrobenzeneboronic acid 98%; 3-异丙基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-83-1
• MDL Number: MFCD07783875
• PubChem SID: 162079404
• PubChem CID: 44119838

CALCULATED PROPERTIES

• Acid pKa: 8.340755
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.245977
• LogD (pH = 7.4): 1.1997142
• Log P: 1.2466
• Molar Refractivity: 61.0707 cm^3
• Polarizability: 23.857052 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201°C; 198-201°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%