1-ethyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

• ChemBase ID: 69314
• Molecular Formular: C18H29BN2O2
• Molecular Mass: 316.24606
• Monoisotopic Mass: 316.23220858
• SMILES: N1(CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H29BN2O2/c1-6-20-11-13-21(14-12-20)16-9-7-15(8-10-16)19-22-17(2,3)18(4,5)23-19/h7-10H,6,11-14H2,1-5H3
• InChIKey: OSJYTVPEVGWXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• IUPAC Traditional name: 1-ethyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• Synonyms: 4-(4-Ethylpiperazin-1-yl)phenylboronic acid pinacol ester; 1-Ethyl-4-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine

Database IDs

• CAS Number: 656257-45-3
• MDL Number: MFCD13190738
• PubChem SID: 162035041
• PubChem CID: 56965740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7856107
• LogD (pH = 7.4): 3.575992
• Log P: 4.3086
• Molar Refractivity: 90.9404 cm^3
• Polarizability: 36.998623 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%