[3-(2-methylprop-2-enamido)phenyl]boronic acid

• ChemBase ID: 92150
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: B(c1cc(ccc1)NC(=O)C(=C)C)(O)O
• Canonical SMILES: CC(=C)C(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H12BNO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13)
• InChIKey: GBBUBIKYAQLESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylprop-2-enamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-methylprop-2-enamido)phenylboronic acid
• Synonyms: N-(3-Boronophenyl) methacrylamide; 3-(Methacryloylamino)benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09475805
• PubChem SID: 162078848
• PubChem CID: 3016474

CALCULATED PROPERTIES

• Acid pKa: 8.679145
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9953141
• LogD (pH = 7.4): 1.9734615
• Log P: 1.9956
• Molar Refractivity: 54.4713 cm^3
• Polarizability: 21.85419 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant