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

• ChemBase ID: 87618
• Molecular Formular: C21H27BN2O4
• Molecular Mass: 382.26108
• Monoisotopic Mass: 382.20638775
• SMILES: O1B(c2ccc(cc2)NC(=O)NCc2ccc(cc2)OC)OC(C1(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H27BN2O4/c1-20(2)21(3,4)28-22(27-20)16-8-10-17(11-9-16)24-19(25)23-14-15-6-12-18(26-5)13-7-15/h6-13H,14H2,1-5H3,(H2,23,24,25)
• InChIKey: OKFBGKHVFVDLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-(4-Methoxybenzyl)ureido)phenylboronic acid, pinacol ester; 4-{[(4-Methoxybenzyl)carbamoyl]amino}benzeneboronic acid, pinacol ester 98%

Database IDs

• CAS Number: 874298-21-2
• MDL Number: MFCD09027293
• PubChem SID: 162074658
• PubChem CID: 44119172

CALCULATED PROPERTIES

• Acid pKa: 12.720198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7251
• LogD (pH = 7.4): 4.725098
• Log P: 4.7251
• Molar Refractivity: 105.2253 cm^3
• Polarizability: 42.12132 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant