1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine

• ChemBase ID: 92546
• Molecular Formular: C18H28BNO2
• Molecular Mass: 301.23142
• Monoisotopic Mass: 301.22130954
• SMILES: O1C(C(OB1c1cc(ccc1)CN1CCCCC1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-9-15(13-16)14-20-11-6-5-7-12-20/h8-10,13H,5-7,11-12,14H2,1-4H3
• InChIKey: KEKNXVTYDJCRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 859833-21-9
• MDL Number: MFCD08435871
• PubChem SID: 162079244
• PubChem CID: 16414184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6470966
• LogD (pH = 7.4): 3.4575927
• Log P: 4.5092
• Molar Refractivity: 86.3978 cm^3
• Polarizability: 35.868855 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%