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

• ChemBase ID: 87789
• Molecular Formular: C19H30BNO3
• Molecular Mass: 331.2574
• Monoisotopic Mass: 331.23187423
• SMILES: O1B(c2ccc(cc2)OCCN2CCCCC2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-8-10-17(11-9-16)22-15-14-21-12-6-5-7-13-21/h8-11H,5-7,12-15H2,1-4H3
• InChIKey: JKCDXXAFGMZLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
• IUPAC Traditional name: 1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
• Synonyms: 1-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine; 4-[2-(Piperidin-1-yl)ethoxy]benzeneboronic acid, pinacol ester 95%

Database IDs

• CAS Number: 934586-49-9
• MDL Number: MFCD09258652
• PubChem SID: 162074829
• PubChem CID: 44119397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.222198
• LogD (pH = 7.4): 3.0059872
• Log P: 4.3487
• Molar Refractivity: 92.3374 cm^3
• Polarizability: 38.371727 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold