[3-(2-methylpropanamido)phenyl]boronic acid

• ChemBase ID: 92736
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1cc(ccc1)NC(=O)C(C)C)(O)O
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H14BNO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-7,14-15H,1-2H3,(H,12,13)
• InChIKey: HXBVOKMSEWLCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylpropanamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-methylpropanamido)phenylboronic acid
• Synonyms: 3-Isobutyramidobenzeneboronic acid; 3-Isobutyramidobenzeneboronic acid; 3-(Isobutanoylamino)benzeneboronic acid 98%; 3-异丁酰胺基苯硼酸

Database IDs

• CAS Number: 874459-76-4
• MDL Number: MFCD08235080
• PubChem SID: 162079434
• PubChem CID: 44119846

CALCULATED PROPERTIES

• Acid pKa: 8.68027
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1556149
• LogD (pH = 7.4): 2.1338174
• Log P: 2.1559
• Molar Refractivity: 54.6679 cm^3
• Polarizability: 22.097723 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-277°C; 275-277°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%