{4-[(N-ethylformamido)methoxy]phenyl}boronic acid

• ChemBase ID: 298369
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1ccc(cc1)OCN(CC)C=O)(O)O
• Canonical SMILES: CCN(COc1ccc(cc1)B(O)O)C=O
• InChI: InChI=1S/C10H14BNO4/c1-2-12(7-13)8-16-10-5-3-9(4-6-10)11(14)15/h3-7,14-15H,2,8H2,1H3
• InChIKey: NSQFQYQGQYQZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(N-ethylformamido)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(N-ethylformamido)methoxy]phenylboronic acid
• Synonyms: 4-(3-Hydroxypropylcarbamoyl)benzeneboronic acid; 4-(3-羟基丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 913835-29-7
• MDL Number: MFCD08235076
• PubChem SID: 180683900
• PubChem CID: 73995537

CALCULATED PROPERTIES

• Acid pKa: 8.867332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2780147
• LogD (pH = 7.4): 1.2637186
• Log P: 1.2782
• Molar Refractivity: 54.4246 cm^3
• Polarizability: 22.807455 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C

Safety Information

• 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%