{3-[2-(N-ethylformamido)ethyl]phenyl}boronic acid

• ChemBase ID: 298224
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1cccc(c1)CCN(CC)C=O)(O)O
• Canonical SMILES: CCN(CCc1cccc(c1)B(O)O)C=O
• InChI: InChI=1S/C11H16BNO3/c1-2-13(9-14)7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8-9,15-16H,2,6-7H2,1H3
• InChIKey: BRGSLNCSZOEUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(N-ethylformamido)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[2-(N-ethylformamido)ethyl]phenylboronic acid
• Synonyms: 3-(n-Butylaminocarbonyl)phenylboronic acid; 3-(n-Butylcarbamoyl)benzeneboronic acid; 3-Borono-N-isobutylbenzamide; 3-(Isobutylcarbamoyl)benzeneboronic acid; 3-(正丁基氨甲酰基)苯硼酸; 3-(异丁基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 397843-70-8; 723282-09-5
• MDL Number: MFCD04115692; MFCD04115691
• PubChem SID: 180683755
• PubChem CID: 73995412

CALCULATED PROPERTIES

• Acid pKa: 8.741245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3226521
• LogD (pH = 7.4): 1.3036469
• Log P: 1.3229
• Molar Refractivity: 58.4305 cm^3
• Polarizability: 23.947369 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-224°C; 224-230°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%