{3-[methoxy(methyl)carbamoyl]-5-nitrophenyl}boronic acid

• ChemBase ID: 92707
• Molecular Formular: C9H11BN2O6
• Molecular Mass: 254.00444
• Monoisotopic Mass: 254.07101648
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)N(C)OC)(O)O
• Canonical SMILES: CON(C(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O)C
• InChI: InChI=1S/C9H11BN2O6/c1-11(18-2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3
• InChIKey: RJGIEMNJBJFOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[methoxy(methyl)carbamoyl]-5-nitrophenyl}boronic acid
• IUPAC Traditional name: 3-[methoxy(methyl)carbamoyl]-5-nitrophenylboronic acid
• Synonyms: 3-[(N-Methoxy-N-methylamino)carbonyl]-5-nitrobenzeneboronic acid 98%; 3-[Methoxy(methyl)aminocarbonyl]-5-nitrophenylboronic acid; 3-[Methoxy(methyl)carbamoyl]-5-nitrobenzeneboronic acid; 3-[甲氧基(甲基)氨甲酰基]-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-84-2
• MDL Number: MFCD07783876
• PubChem SID: 162079405
• PubChem CID: 44119839

CALCULATED PROPERTIES

• Acid pKa: 8.230029
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0078965
• LogD (pH = 7.4): 0.94909126
• Log P: 1.0087
• Molar Refractivity: 57.146 cm^3
• Polarizability: 22.792294 Å^3
• Polar Surface Area: 113.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 156-160°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• RTECS: Y
• 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%