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

• ChemBase ID: 77976
• Molecular Formular: C16H26BN3O2
• Molecular Mass: 303.20754
• Monoisotopic Mass: 303.21180749
• SMILES: n1cc(ccc1N1CCN(CC1)C)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-6-7-14(18-12-13)20-10-8-19(5)9-11-20/h6-7,12H,8-11H2,1-5H3
• InChIKey: KVQXFNGVIIPCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• Synonyms: 2-(4-Methylpiperazin-1-yl)pyridine-5-boronic acid, pinacol ester; 1-Methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine; 2-(4-Methylpiperazin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(4-Methylpiperazin-1-yl)pyridine-3-boronic acid, pinacol ester; 2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 832114-09-7; 918524-63-7
• MDL Number: MFCD07437995
• PubChem SID: 162042815
• PubChem CID: 2769618

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.421104
• LogD (pH = 7.4): 3.0418236
• Log P: 3.3528
• Molar Refractivity: 84.3484 cm^3
• Polarizability: 34.24668 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon

Product Information

• Purity: 97%; 98%