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

• ChemBase ID: 276633
• Molecular Formular: C19H30BNO3
• Molecular Mass: 331.2574
• Monoisotopic Mass: 331.23187423
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-9-8-10-17(15-16)22-14-13-21-11-6-5-7-12-21/h8-10,15H,5-7,11-14H2,1-4H3
• InChIKey: DUVABZLNIXJVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
• IUPAC Traditional name: 1-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
• Synonyms: 1-{2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine

Database IDs

• MDL Number: MFCD09746227
• PubChem SID: 164332543
• PubChem CID: 11142126

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2160846
• LogD (pH = 7.4): 2.9986808
• Log P: 4.3487
• Molar Refractivity: 92.3374 cm^3
• Polarizability: 38.37211 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.922

Product Information

• Purity: 95%