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

• ChemBase ID: 296579
• Molecular Formular: C18H29BN2O2
• Molecular Mass: 316.24606
• Monoisotopic Mass: 316.23220858
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3
• InChIKey: PESZAXRJFGLGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
• Synonyms: 1-Methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine; 3-(4-Methyl-1-piperazinylmethyl)benzeneboronic acid pinacol ester; 3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯

Database IDs

• CAS Number: 883738-27-0
• MDL Number: MFCD09266181
• PubChem SID: 180682110
• PubChem CID: 46739725

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.97648627
• LogD (pH = 7.4): 2.777665
• Log P: 3.5886
• Molar Refractivity: 90.3059 cm^3
• Polarizability: 37.391296 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%