{3-[(2-methoxyethyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88095
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1cc(ccc1)C(=O)NCCOC)(O)O
• Canonical SMILES: COCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H14BNO4/c1-16-6-5-12-10(13)8-3-2-4-9(7-8)11(14)15/h2-4,7,14-15H,5-6H2,1H3,(H,12,13)
• InChIKey: QVHVUTWTDDOULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methoxyethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-methoxyethyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(2-METHOXYETHYLAMINOCARBONYL)BENZENEBORONIC ACID; 3-(2-Methoxyethylaminocarbonyl)benzeneboronic acid; 3-Borono-N-(2-methoxyethyl)benzamide; 3-[(2-Methoxyethyl)carbamoyl]benzeneboronic acid

Database IDs

• CAS Number: 850567-33-8
• MDL Number: MFCD04115710
• PubChem SID: 162075135
• PubChem CID: 44119329

CALCULATED PROPERTIES

• Acid pKa: 8.609065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37226397
• LogD (pH = 7.4): 0.34669802
• Log P: 0.3726
• Molar Refractivity: 55.6221 cm^3
• Polarizability: 22.612364 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%