1-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}piperidine

• ChemBase ID: 75470
• Molecular Formular: C20H32BNO3
• Molecular Mass: 345.28398
• Monoisotopic Mass: 345.24752429
• SMILES: O1B(c2ccc(cc2)OCCCN2CCCCC2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCCN1CCCCC1
• InChI: InChI=1S/C20H32BNO3/c1-19(2)20(3,4)25-21(24-19)17-9-11-18(12-10-17)23-16-8-15-22-13-6-5-7-14-22/h9-12H,5-8,13-16H2,1-4H3
• InChIKey: HAAFQCQAHKMHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}piperidine
• IUPAC Traditional name: 1-{3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}piperidine
• Synonyms: 1-{3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl}piperidine; 4-[3-(Piperidin-1-yl)propoxy]benzeneboronic acid, pinacol ester 97%

Database IDs

• MDL Number: MFCD09475821
• PubChem SID: 162040388
• PubChem CID: 44118777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9384206
• LogD (pH = 7.4): 2.5867088
• Log P: 4.4008
• Molar Refractivity: 97.2028 cm^3
• Polarizability: 40.21612 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant