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

• ChemBase ID: 808935
• Molecular Formular: C16H26BN3O2
• Molecular Mass: 303.20754
• Monoisotopic Mass: 303.21180749
• SMILES: C1CNC(CN1C)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN1CCNC(C1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-18-13(10-12)14-11-20(5)9-8-19-14/h6-7,10,14,19H,8-9,11H2,1-5H3
• InChIKey: OAXPTXFYGAZJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-methyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• Synonyms: 1-METHYL-5-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL]PIPERAZINE

Database IDs

• CAS Number: 832114-09-7

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.025811212
• LogD (pH = 7.4): 1.7532908
• Log P: 2.2606
• Molar Refractivity: 82.0774 cm^3
• Polarizability: 34.634808 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%