3-benzyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

• ChemBase ID: 87736
• Molecular Formular: C20H25BN2O3
• Molecular Mass: 352.2351
• Monoisotopic Mass: 352.19582307
• SMILES: B1(c2ccc(cc2)NC(=O)NCc2ccccc2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCc1ccccc1
• InChI: InChI=1S/C20H25BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-12-17(13-11-16)23-18(24)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,22,23,24)
• InChIKey: CEICAHXVTFTLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 1-benzyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-benzyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 1-benzyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-Benzyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-Benzylureido)phenylboronic acid pinacol ester; 1-Benzyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Benzylureido)benzeneboronic acid pinacol ester; 4-(3-Benzylureido)benzeneboronic acid, pinacol ester; 4-[(Benzylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%; 4-(3-苄基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874290-98-9
• MDL Number: MFCD08689513
• PubChem SID: 162074776
• PubChem CID: 44119374

CALCULATED PROPERTIES

• Acid pKa: 12.720198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9778
• LogD (pH = 7.4): 4.977798
• Log P: 4.9778
• Molar Refractivity: 98.7621 cm^3
• Polarizability: 39.607864 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207°C; 204-207°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 97%