[4-(dibenzylamino)phenyl]boronic acid

• ChemBase ID: 32818
• Molecular Formular: C20H20BNO2
• Molecular Mass: 317.1893
• Monoisotopic Mass: 317.15870929
• SMILES: c1(ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)O
• InChI: InChI=1S/C20H20BNO2/c23-21(24)19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,23-24H,15-16H2
• InChIKey: KLGQJKOCSXZOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dibenzylamino)phenyl]boronic acid
• IUPAC Traditional name: 4-(dibenzylamino)phenylboronic acid
• Synonyms: 4-(Dibenzylamino)benzene boronic acid; 4-(N,N-Dibenzylamino)phenylboronic acid; 4-(Dibenzylamino)phenylboronic acid; 4-(Dibenzylamino)benzeneboronic acid; 4-(联苄氨基)苯硼酸

Database IDs

• CAS Number: 159191-44-3
• MDL Number: MFCD06798225
• PubChem SID: 160996125
• PubChem CID: 18979386

CALCULATED PROPERTIES

• Acid pKa: 9.078792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.457262
• LogD (pH = 7.4): 5.4484434
• Log P: 5.4574
• Molar Refractivity: 94.2573 cm^3
• Polarizability: 37.59447 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-188°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 98%