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

• ChemBase ID: 101655
• Molecular Formular: C17H25BN2O3
• Molecular Mass: 316.203
• Monoisotopic Mass: 316.19582307
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCNCC1
• InChI: InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(21)20-11-9-19-10-12-20/h5-8,19H,9-12H2,1-4H3
• InChIKey: OBWNKFAHYIGNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• Synonyms: 4-(Piperazine-1-carbonyl)phenylboronic acid, pinacol ester

Database IDs

• CAS Number: 864754-07-4
• MDL Number: MFCD06657704
• PubChem SID: 162088857
• PubChem CID: 17749913

CALCULATED PROPERTIES

• Log P: 2.4844
• Molar Refractivity: 85.3403 cm^3
• Polarizability: 34.993683 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18309665
• LogD (pH = 7.4): 1.9239063

PROPERTIES

Product Information

• Purity: 97%; 98%