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

• ChemBase ID: 87620
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: O1B(c2ccc(cc2)NC(=O)NCC(C)C)OC(C1(C)C)(C)C
• Canonical SMILES: CC(CNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H27BN2O3/c1-12(2)11-19-15(21)20-14-9-7-13(8-10-14)18-22-16(3,4)17(5,6)23-18/h7-10,12H,11H2,1-6H3,(H2,19,20,21)
• InChIKey: CSTLSBXZBKRPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-(2-methylpropyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-Isobutylureido)phenylboronic acid, pinacol ester; 4-[(Isobutylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%; 1-Isobutyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-Isobutylureido)benzeneboronic acid pinacol ester; 4-(3-异丁基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874291-03-9
• MDL Number: MFCD09027289
• PubChem SID: 162074660
• PubChem CID: 44119173

CALCULATED PROPERTIES

• Acid pKa: 12.746783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4151
• LogD (pH = 7.4): 4.415098
• Log P: 4.4151
• Molar Refractivity: 87.8937 cm^3
• Polarizability: 35.53671 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%