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

• ChemBase ID: 90237
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: O1C(C)(C)C(C)(C)OB1c1ccc(cc1)NC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O3/c1-6-11-18-14(20)19-13-9-7-12(8-10-13)17-21-15(2,3)16(4,5)22-17/h7-10H,6,11H2,1-5H3,(H2,18,19,20)
• InChIKey: JSBXBESTMBFPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-propyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-Propyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-Propylureido)benzeneboronic acid, pinacol ester; 4-[(Propylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%

Database IDs

• CAS Number: 874291-01-7
• MDL Number: MFCD09027288
• PubChem SID: 162077074
• PubChem CID: 44119578

CALCULATED PROPERTIES

• Acid pKa: 12.74818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0123
• LogD (pH = 7.4): 4.012298
• Log P: 4.0123
• Molar Refractivity: 83.4221 cm^3
• Polarizability: 33.69532 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%