1-{4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 87568
• Molecular Formular: C17H26BN3O3
• Molecular Mass: 331.21764
• Monoisotopic Mass: 331.20672211
• SMILES: O1B(c2cnc(cc2)N2CCN(CC2)C(=O)C)OC(C1(C)C)(C)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BN3O3/c1-13(22)20-8-10-21(11-9-20)15-7-6-14(12-19-15)18-23-16(2,3)17(4,5)24-18/h6-7,12H,8-11H2,1-5H3
• InChIKey: RNFCDPMIZSSWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 2-(4-Acetylpiperazin-1-yl)pyridine-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 1073372-01-6
• MDL Number: MFCD09027063
• PubChem SID: 162074608
• PubChem CID: 43811064

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4738932
• LogD (pH = 7.4): 2.6533346
• Log P: 2.6562
• Molar Refractivity: 88.6196 cm^3
• Polarizability: 35.776417 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%