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

• ChemBase ID: 87740
• Molecular Formular: C15H23BN2O3
• Molecular Mass: 290.16572
• Monoisotopic Mass: 290.18017301
• SMILES: B1(c2ccc(cc2)NC(=O)NCC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BN2O3/c1-6-17-13(19)18-12-9-7-11(8-10-12)16-20-14(2,3)15(4,5)21-16/h7-10H,6H2,1-5H3,(H2,17,18,19)
• InChIKey: BYHDTZHNPIWVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-ethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-Ethylureido)benzeneboronic acid, pinacol ester; 4-[(Ethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%; 1-Ethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

Database IDs

• CAS Number: 874291-00-6
• MDL Number: MFCD08689523
• PubChem SID: 162074780
• PubChem CID: 44119377

CALCULATED PROPERTIES

• Acid pKa: 12.74957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5437
• LogD (pH = 7.4): 3.543698
• Log P: 3.5437
• Molar Refractivity: 78.8981 cm^3
• Polarizability: 31.854511 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%