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

• ChemBase ID: 77975
• Molecular Formular: C16H26BN3O2
• Molecular Mass: 303.20754
• Monoisotopic Mass: 303.21180749
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-6-7-18-14(12-13)20-10-8-19(5)9-11-20/h6-7,12H,8-11H2,1-5H3
• InChIKey: CERIBIOLVVNLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
• Synonyms: 2-(4-Methylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 832114-09-7
• MDL Number: MFCD05864305
• PubChem SID: 162042814
• PubChem CID: 2769537

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4123259
• LogD (pH = 7.4): 3.0309834
• Log P: 3.3528
• Molar Refractivity: 84.3484 cm^3
• Polarizability: 34.248142 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-81°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%