3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-benzylcarboximidate

• ChemBase ID: 296564
• Molecular Formular: C20H24BNO3
• Molecular Mass: 337.22046
• Monoisotopic Mass: 337.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)O/C=N/Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)O/C=N/Cc1ccccc1
• InChI: InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)17-11-8-12-18(13-17)23-15-22-14-16-9-6-5-7-10-16/h5-13,15H,14H2,1-4H3
• InChIKey: ODTROVTZAATWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-benzylcarboximidate
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-benzylcarboximidate
• Synonyms: 3-(Benzylaminocarbonyl)phenylboronic acid pinacol ester; N-Benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(Benzylaminocarbonyl)benzeneboronic acid pinacol ester; 3-(苯甲氨基羰基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09266183
• PubChem SID: 180682095
• PubChem CID: 73995106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.48986
• LogD (pH = 7.4): 5.4924664
• Log P: 5.4925
• Molar Refractivity: 93.9214 cm^3
• Polarizability: 38.685642 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155-158°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%