[4-(2,2-dimethylpropanamido)phenyl]boronic acid

• ChemBase ID: 92644
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1ccc(cc1)NC(=O)C(C)(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)NC(=O)C(C)(C)C)O
• InChI: InChI=1S/C11H16BNO3/c1-11(2,3)10(14)13-9-6-4-8(5-7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• InChIKey: ORNCMGDXLWQRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,2-dimethylpropanamido)phenyl]boronic acid
• IUPAC Traditional name: 4-(2,2-dimethylpropanamido)phenylboronic acid
• Synonyms: 4-Pivalamidobenzeneboronic acid; 4-[(2,2-Dimethylpropanoyl)amino]benzeneboronic acid 98%

Database IDs

• CAS Number: 182344-22-5
• MDL Number: MFCD08235071
• PubChem SID: 162079342
• PubChem CID: 22324085

CALCULATED PROPERTIES

• Acid pKa: 8.773966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8207703
• LogD (pH = 7.4): 2.8031158
• Log P: 2.821
• Molar Refractivity: 59.1689 cm^3
• Polarizability: 23.936995 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243°C

Safety Information

• Storage Warning: Irritant/Keep Cold