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

• ChemBase ID: 88658
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(c2ccc(cc2)NC(=O)NCCCC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O3/c1-6-7-12-19-15(21)20-14-10-8-13(9-11-14)18-22-16(2,3)17(4,5)23-18/h8-11H,6-7,12H2,1-5H3,(H2,19,20,21)
• InChIKey: VJOWMSHFZXSAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-butyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-But-1-ylureido)benzeneboronic acid, pinacol ester; 4-[(But-1-ylcarbamoyl)amino]benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 850567-59-8
• MDL Number: MFCD07363843
• PubChem SID: 162075579
• PubChem CID: 44119411

CALCULATED PROPERTIES

• Acid pKa: 12.748133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4086
• LogD (pH = 7.4): 4.408598
• Log P: 4.4086
• Molar Refractivity: 88.0231 cm^3
• Polarizability: 35.53671 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°C

Safety Information

• Storage Warning: Irritant/Harmful