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

• ChemBase ID: 77980
• Molecular Formular: C17H27BN2O2
• Molecular Mass: 302.21948
• Monoisotopic Mass: 302.21655851
• SMILES: B1(c2ccc(cc2)N2CCN(CC2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9H,10-13H2,1-5H3
• InChIKey: RDFJBDMCBVSCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• Synonyms: 4-(4-Methylpiperazin-1-yl)phenylboronic acid, pinacol ester; 4-(4-METHYLPIPERAZIN-1-YL)PHENYLBORONIC ACID PINACOL ESTER; 4-(4-Methyl-1-piperazinyl)benzeneboronic acid pinacol ester; 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine; 2-[4-(4-Methylpiperazin-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(4-Methylpiperazin-1-yl)benzeneboronic acid, pinacol ester; 4-(4-甲基-1-哌嗪基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 747413-21-4
• MDL Number: MFCD06795650
• PubChem SID: 162042819
• PubChem CID: 17998905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7006978
• LogD (pH = 7.4): 3.4382617
• Log P: 3.9661
• Molar Refractivity: 86.1918 cm^3
• Polarizability: 35.153923 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 96%; 97%; 98%