[4-(2-acetamidoethyl)phenyl]boronic acid

• ChemBase ID: 289454
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: CC(=O)NCCc1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)CCNC(=O)C)O
• InChI: InChI=1S/C10H14BNO3/c1-8(13)12-7-6-9-2-4-10(5-3-9)11(14)15/h2-5,14-15H,6-7H2,1H3,(H,12,13)
• InChIKey: MASBKHYFMNIEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-acetamidoethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-acetamidoethyl)phenylboronic acid
• Synonyms: (4-(2-Acetamidoethyl)phenyl)boronic acid

Database IDs

• CAS Number: 874459-75-3
• MDL Number: MFCD09878326
• PubChem SID: 180674985
• PubChem CID: 46738670

CALCULATED PROPERTIES

• Acid pKa: 8.7523575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.83505845
• LogD (pH = 7.4): 0.816523
• Log P: 0.8353
• Molar Refractivity: 53.2757 cm^3
• Polarizability: 22.10802 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%