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

• ChemBase ID: 291599
• Molecular Formular: C17H25BN2O3
• Molecular Mass: 316.203
• Monoisotopic Mass: 316.19582307
• SMILES: O=CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-7-15(8-6-14)20-11-9-19(13-21)10-12-20/h5-8,13H,9-12H2,1-4H3
• InChIKey: JGUHLQZHMYZBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde
• Synonyms: 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carbaldehyde

Database IDs

• CAS Number: 1150561-69-5
• MDL Number: MFCD12026104
• PubChem SID: 180677130
• PubChem CID: 46739522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1680381
• LogD (pH = 7.4): 3.1680992
• Log P: 3.1681
• Molar Refractivity: 85.9725 cm^3
• Polarizability: 34.82503 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%