1-benzyl-4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

• ChemBase ID: 296532
• Molecular Formular: C22H30BN3O2
• Molecular Mass: 379.3035
• Monoisotopic Mass: 379.24310762
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-11-20(24-16-19)26-14-12-25(13-15-26)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3
• InChIKey: AFNSMUFYAVDYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-benzyl-4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• Synonyms: 1-Benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine; 6-(4-Benzyl-1-piperazinyl)pyridine-3-boronic acid pinacol ester; 6-(4-BENZYLPIPERAZIN-1-YL)PYRIDINE-3-BORONIC ACID PINACOL ESTER; 6-(4-苯甲基-1-哌嗪并)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 1015242-03-1
• MDL Number: MFCD06798275
• PubChem SID: 180682063
• PubChem CID: 44755167

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.916662
• LogD (pH = 7.4): 4.6480536
• Log P: 5.1294
• Molar Refractivity: 108.961 cm^3
• Polarizability: 43.855072 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-131°C

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: 95%; 98%