(5-acetamido-2-methylphenyl)boronic acid

• ChemBase ID: 290338
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: Cc1ccc(NC(=O)C)cc1B(O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)B(O)O)C
• InChI: InChI=1S/C9H12BNO3/c1-6-3-4-8(11-7(2)12)5-9(6)10(13)14/h3-5,13-14H,1-2H3,(H,11,12)
• InChIKey: YJBSHDWYEWWMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetamido-2-methylphenyl)boronic acid
• IUPAC Traditional name: 5-acetamido-2-methylphenylboronic acid
• Synonyms: (5-Acetamido-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 1060661-55-3
• PubChem SID: 180675869
• PubChem CID: 10511971

CALCULATED PROPERTIES

• Acid pKa: 8.740649
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4322519
• LogD (pH = 7.4): 1.4132209
• Log P: 1.4325
• Molar Refractivity: 50.5077 cm^3
• Polarizability: 20.184355 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%