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

• ChemBase ID: 87737
• Molecular Formular: C15H23BN2O3
• Molecular Mass: 290.16572
• Monoisotopic Mass: 290.18017301
• SMILES: B1(c2ccc(cc2)NC(=O)N(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)11-7-9-12(10-8-11)17-13(19)18(5)6/h7-10H,1-6H3,(H,17,19)
• InChIKey: WFCXDAQSTGDHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-Dimethylureido)benzeneboronic acid, pinacol ester; 4-[(Dimethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%; 1,1-Dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3,3-Dimethylureido)benzeneboronic acid pinacol ester; 1,1-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3,3-二甲基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874290-93-4
• MDL Number: MFCD08689520
• PubChem SID: 162074777
• PubChem CID: 44119375

CALCULATED PROPERTIES

• Acid pKa: 12.644677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4477
• LogD (pH = 7.4): 3.4476976
• Log P: 3.4477
• Molar Refractivity: 79.0462 cm^3
• Polarizability: 31.854492 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155°C; 151-155°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%