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

• ChemBase ID: 87739
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: B1(c2ccc(cc2)NC(=O)NC(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H25BN2O3/c1-11(2)18-14(20)19-13-9-7-12(8-10-13)17-21-15(3,4)16(5,6)22-17/h7-11H,1-6H3,(H2,18,19,20)
• InChIKey: GMMSXWMQBQDLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-isopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-Isopropylureido)benzeneboronic acid, pinacol ester; 4-[(Isopropylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%

Database IDs

• CAS Number: 874291-02-8
• MDL Number: MFCD08689517
• PubChem SID: 162074779
• PubChem CID: 44119376

CALCULATED PROPERTIES

• Acid pKa: 12.730215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9568
• LogD (pH = 7.4): 3.956798
• Log P: 3.9568
• Molar Refractivity: 83.3169 cm^3
• Polarizability: 33.695316 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• Storage Warning: Irritant/Keep Cold