(2-{[(tert-butoxy)carbonyl]amino}phenyl)boronic acid

• ChemBase ID: 10549
• Molecular Formular: C11H16BNO4
• Molecular Mass: 237.06004
• Monoisotopic Mass: 237.1172384
• SMILES: c1ccc(c(c1)B(O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1B(O)O
• InChI: InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-7-5-4-6-8(9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
• InChIKey: RMEIKYSECODAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(tert-butoxy)carbonyl]amino}phenyl)boronic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]phenylboronic acid
• Synonyms: tert-Butyl (2-boronophenyl)carbamate; 2-Aminobenzeneboronic acid, N-BOC protected; 2-(Boc-amino)phenylboronic acid; 2-(tert-Butoxycarbonylamino)phenylboronic acid; 2-(Boc-amino)benzeneboronic acid; (2-Boc-Aminophenyl)boronic acid; N-(tert-Butoxycarbonyl)-2-amino-1-phenylboronic acid; 2-(Boc-氨基)苯硼酸

Database IDs

• CAS Number: 115377-94-1
• MDL Number: MFCD02179450
• PubChem SID: 160973856
• PubChem CID: 2773226

CALCULATED PROPERTIES

• Acid pKa: 8.459674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4239264
• LogD (pH = 7.4): 2.3882928
• Log P: 2.4244
• Molar Refractivity: 60.8957 cm^3
• Polarizability: 24.646269 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C; 123-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 97%; 98%