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

• ChemBase ID: 298274
• Molecular Formular: C21H27BN2O4
• Molecular Mass: 382.26108
• Monoisotopic Mass: 382.20638775
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(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)17-9-11-18(12-10-17)24-19(26)23-13-15-5-7-16(14-25)8-6-15/h5-12,25H,13-14H2,1-4H3,(H2,23,24,26)
• InChIKey: KIMXLGXLJGWENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(hydroxymethyl)phenyl]methyl}-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 1-{[4-(hydroxymethyl)phenyl]methyl}-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-(4-Methoxybenzyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-[3-(4-Methoxybenzyl)ureido]benzeneboronic acid pinacol ester; 4-[3-(4-甲氧基苄基)酰脲]苯硼酸频哪酯

Database IDs

• CAS Number: 874298-21-2
• MDL Number: MFCD09027293
• PubChem SID: 180683805
• PubChem CID: 73995445

CALCULATED PROPERTIES

• Acid pKa: 12.717949
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1425
• LogD (pH = 7.4): 4.142498
• Log P: 4.1425
• Molar Refractivity: 105.578 cm^3
• Polarizability: 42.059002 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%