[3-(acetamidomethyl)phenyl]boronic acid

• ChemBase ID: 76626
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1cc(ccc1)CNC(=O)C)(O)O
• Canonical SMILES: CC(=O)NCc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H12BNO3/c1-7(12)11-6-8-3-2-4-9(5-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
• InChIKey: IXRGNMIMGAJHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(acetamidomethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(acetamidomethyl)phenylboronic acid
• Synonyms: 3-(Acetamidomethyl)benzeneboronic acid; 3-(Acetylaminomethyl)benzeneboronic acid 97%; (3-(Acetamidomethyl)phenyl)boronic acid; (3-ACETAMIDOMETHYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 850568-42-2
• MDL Number: MFCD06659819
• PubChem SID: 162041530
• PubChem CID: 22309455

CALCULATED PROPERTIES

• Acid pKa: 8.731287
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5833465
• LogD (pH = 7.4): 0.56391037
• Log P: 0.5836
• Molar Refractivity: 48.5207 cm^3
• Polarizability: 20.26798 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%