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

• ChemBase ID: 87745
• Molecular Formular: C16H23BN2O3
• Molecular Mass: 302.17642
• Monoisotopic Mass: 302.18017301
• SMILES: O1B(c2ccc(cc2)NC(=O)NC2CC2)OC(C1(C)C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CC1
• InChI: InChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-7-12(8-6-11)18-14(20)19-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H2,18,19,20)
• InChIKey: TUHNHHNBHVOYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 4-(3-Cyclopropylureido)benzeneboronic acid, pinacol ester; 4-[(Cyclopropylcarbamoyl)amino]benzeneboronic acid, pinacol ester 97%; 1-Cyclopropyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Cyclopropylureido)benzeneboronic acid pinacol ester; 1-Cyclopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-环丙基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874297-79-7
• MDL Number: MFCD08689493
• PubChem SID: 162074785
• PubChem CID: 44119149

CALCULATED PROPERTIES

• Acid pKa: 12.727323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5974
• LogD (pH = 7.4): 3.597398
• Log P: 3.5974
• Molar Refractivity: 81.3607 cm^3
• Polarizability: 32.96836 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-229°C; 227-229°C

Safety Information

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

Product Information

• Purity: 97%