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

• ChemBase ID: 90234
• Molecular Formular: C18H23BN2O4
• Molecular Mass: 342.19722
• Monoisotopic Mass: 342.17508763
• SMILES: o1cccc1CNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NCc1ccco1
• InChI: InChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)13-7-9-14(10-8-13)21-16(22)20-12-15-6-5-11-23-15/h5-11H,12H2,1-4H3,(H2,20,21,22)
• InChIKey: DNWAWLFDNMFNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-Furfurylureido)benzeneboronic acid, pinacol ester; 4-{[(Furan-2-ylmethyl)carbamoyl]amino}benzeneboronic acid, pinacol ester 98%; 1-(2-Furylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Furfurylureido)benzeneboronic acid pinacol ester; 4-(3-糠基脲酰)苯硼酸频哪酯

Database IDs

• CAS Number: 874297-85-5
• MDL Number: MFCD09027292
• PubChem SID: 162077071
• PubChem CID: 44119576

CALCULATED PROPERTIES

• Acid pKa: 12.709475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9262
• LogD (pH = 7.4): 3.926198
• Log P: 3.9262
• Molar Refractivity: 91.153 cm^3
• Polarizability: 36.4766 Å^3
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%