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

• ChemBase ID: 815340
• Molecular Formular: C17H27BN2O2
• Molecular Mass: 302.21948
• Monoisotopic Mass: 302.21655851
• SMILES: C1CN(CCN1C)c1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-7-6-8-15(13-14)20-11-9-19(5)10-12-20/h6-8,13H,9-12H2,1-5H3
• InChIKey: DCWPPXDQCNZIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• Synonyms: 1-methyl-4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine

Database IDs

• CAS Number: 747413-18-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6893601
• LogD (pH = 7.4): 3.429983
• Log P: 3.9661
• Molar Refractivity: 86.1918 cm^3
• Polarizability: 35.15443 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%