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

• ChemBase ID: 88660
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1ccc(cc1)C(=O)NCCOC)(O)O
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H14BNO4/c1-16-7-6-12-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,14-15H,6-7H2,1H3,(H,12,13)
• InChIKey: QRGVHOKYRIQQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-methoxyethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-methoxyethyl)carbamoyl]phenylboronic acid
• Synonyms: 4-[(2-Methoxyethyl)aminocarbonyl]benzeneboronic acid; 4-[(2-Methoxyethyl)carbamoyl]benzeneboronic acid 98%; 4-(2-METHOXYETHYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850589-34-3
• MDL Number: MFCD04115682
• PubChem SID: 162075581
• PubChem CID: 44119550

CALCULATED PROPERTIES

• Acid pKa: 8.5979805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.37225536
• LogD (pH = 7.4): 0.34604794
• Log P: 0.3726
• Molar Refractivity: 55.6221 cm^3
• Polarizability: 22.61315 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%