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

• ChemBase ID: 87741
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(c2ccc(cc2)NC(=O)N(CC)CC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C17H27BN2O3/c1-7-20(8-2)15(21)19-14-11-9-13(10-12-14)18-22-16(3,4)17(5,6)23-18/h9-12H,7-8H2,1-6H3,(H,19,21)
• InChIKey: OEIVWKLPBDQFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3,3-diethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1,1-Diethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-Diethylureido)benzeneboronic acid, pinacol ester; 4-[(Diethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%

Database IDs

• CAS Number: 874290-94-5
• MDL Number: MFCD08689494
• PubChem SID: 162074781
• PubChem CID: 44119378

CALCULATED PROPERTIES

• Acid pKa: 12.607039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1327
• LogD (pH = 7.4): 4.1326976
• Log P: 4.1327
• Molar Refractivity: 88.5434 cm^3
• Polarizability: 35.536686 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%