1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride

• ChemBase ID: 811926
• Molecular Formular: C18H29BClNO2
• Molecular Mass: 337.69236
• Monoisotopic Mass: 337.19798725
• SMILES: Cl.C(C1(C)OB(OC1(C)C)c1ccccc1)CN1CCCCC1
• Canonical SMILES: CC1(CCN2CCCCC2)OB(OC1(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C18H28BNO2.ClH/c1-17(2)18(3,12-15-20-13-8-5-9-14-20)22-19(21-17)16-10-6-4-7-11-16;/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3;1H
• InChIKey: WJTCVMMVUHKJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
• Synonyms: PIPERIDINOMETHYL-3-PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 1021186-08-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64295197
• LogD (pH = 7.4): 2.0283396
• Log P: 4.311
• Molar Refractivity: 85.991 cm^3
• Polarizability: 35.873867 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%