[4-(3-methylbutanamido)phenyl]boronic acid

• ChemBase ID: 298240
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1ccc(cc1)NC(=O)CC(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)NC(=O)CC(C)C)O
• InChI: InChI=1S/C11H16BNO3/c1-8(2)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
• InChIKey: IYIJQCANLYFTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methylbutanamido)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-methylbutanamido)phenylboronic acid
• Synonyms: 4-Pivalamidophenylboronic acid; 4-(2,2,2-Trimethylacetamido)benzeneboronic acid; 3-(2,2,2-三甲基乙酰氨基)苯硼酸

Database IDs

• CAS Number: 182344-22-5
• MDL Number: MFCD08235071
• PubChem SID: 180683771
• PubChem CID: 73995422

CALCULATED PROPERTIES

• Acid pKa: 8.774729
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3200705
• LogD (pH = 7.4): 2.3024466
• Log P: 2.3203
• Molar Refractivity: 59.243 cm^3
• Polarizability: 23.937033 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243°C

Safety Information

• 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: 96%