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

• ChemBase ID: 101646
• Molecular Formular: C16H25BN2O2
• Molecular Mass: 288.1929
• Monoisotopic Mass: 288.20090845
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(N2CCNCC2)cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)19-11-9-18-10-12-19/h5-8,18H,9-12H2,1-4H3
• InChIKey: KARUXRFAVXKQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• Synonyms: 4-Piperazinylphenylboronic acid, pinacol ester

Database IDs

• CAS Number: 912369-50-7
• MDL Number: MFCD06795649
• PubChem SID: 162088856
• PubChem CID: 17750277

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44853365
• LogD (pH = 7.4): 2.1467142
• Log P: 3.6047
• Molar Refractivity: 80.8971 cm^3
• Polarizability: 33.30946 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%