{4-[2-(N-ethylformamido)ethyl]phenyl}boronic acid

• ChemBase ID: 298292
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1ccc(cc1)CCN(CC)C=O)(O)O
• Canonical SMILES: CCN(C=O)CCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H16BNO3/c1-2-13(9-14)8-7-10-3-5-11(6-4-10)12(15)16/h3-6,9,15-16H,2,7-8H2,1H3
• InChIKey: AUURWTWKAKTVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(N-ethylformamido)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(N-ethylformamido)ethyl]phenylboronic acid
• Synonyms: 4-Borono-N-isobutylbenzamide; 4-(Isobutylcarbamoyl)benzeneboronic acid; 4-(n-Butylaminocarbonyl)phenylboronic acid; N-n-Butyl 4-boronobenzamide; 4-(n-Butylcarbamoyl)benzeneboronic acid; 4-(异丁基氨甲酰基)苯硼酸; 4-(正丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-13-7; 252663-48-2
• MDL Number: MFCD03788412; MFCD03411955
• PubChem SID: 180683823
• PubChem CID: 73995461

CALCULATED PROPERTIES

• Acid pKa: 8.752357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3226584
• LogD (pH = 7.4): 1.3041229
• Log P: 1.3229
• Molar Refractivity: 58.4305 cm^3
• Polarizability: 23.947334 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210°C; 206-216°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%