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

• ChemBase ID: 291500
• Molecular Formular: C19H22BClN2O3
• Molecular Mass: 372.65358
• Monoisotopic Mass: 372.14120065
• SMILES: O=C(Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H22BClN2O3/c1-18(2)19(3,4)26-20(25-18)13-6-5-7-16(12-13)23-17(24)22-15-10-8-14(21)9-11-15/h5-12H,1-4H3,(H2,22,23,24)
• InChIKey: YLKLBLPBMZYOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-(4-Chlorophenyl)-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

Database IDs

• CAS Number: 874302-00-8
• MDL Number: MFCD20231476
• PubChem SID: 180677031
• PubChem CID: 54759088

CALCULATED PROPERTIES

• Acid pKa: 11.447095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8774996
• LogD (pH = 7.4): 5.877462
• Log P: 5.8775
• Molar Refractivity: 100.5127 cm^3
• Polarizability: 39.61668 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%