{4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88251
• Molecular Formular: C10H12BNO5
• Molecular Mass: 237.01698
• Monoisotopic Mass: 237.08085289
• SMILES: B(c1ccc(cc1)C(=O)NCC(=O)OC)(O)O
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H12BNO5/c1-17-9(13)6-12-10(14)7-2-4-8(5-3-7)11(15)16/h2-5,15-16H,6H2,1H3,(H,12,14)
• InChIKey: YKJICAYIUOGMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-methoxy-2-oxoethyl)carbamoyl]phenylboronic acid
• Synonyms: Methyl (4-boronobenzoylamino)acetate; 4-[(2-Methoxy-2-oxoethyl)aminocarbonyl]benzeneboronic acid 97%; METHYL (4-BORONOBENZOYLAMINO)ACETATE; 4-(2-Methoxy-2-oxoethylcarbamoyl)phenylboronic acid; 4-(Methoxycarbonylmethylcarbamoyl)benzeneboronic acid; 4-(甲氧基羰基甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-24-0
• MDL Number: MFCD04115681
• PubChem SID: 162075236
• PubChem CID: 3276858

CALCULATED PROPERTIES

• Acid pKa: 8.596663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11055436
• LogD (pH = 7.4): 0.08426972
• Log P: 0.1109
• Molar Refractivity: 55.4323 cm^3
• Polarizability: 22.738804 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-130°C; 124-130°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: 97%; 98%