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

• ChemBase ID: 92510
• Molecular Formular: C18H28BNO2
• Molecular Mass: 301.23142
• Monoisotopic Mass: 301.22130954
• SMILES: O1C(C(OB1c1ccc(cc1)CN1CCCCC1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C18H28BNO2/c1-17(2)18(3,4)22-19(21-17)16-10-8-15(9-11-16)14-20-12-6-5-7-13-20/h8-11H,5-7,12-14H2,1-4H3
• InChIKey: HJKVRMHVLINDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
• Synonyms: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperidine; 1-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine; 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperidine; 4-[(Piperidin-1-yl)methyl]benzeneboronic acid, pinacol ester; 4-(1-Piperidinylmethyl)benzeneboronic acid pinacol ester; 4-(1-哌啶甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 859833-22-0
• MDL Number: MFCD08271932
• PubChem SID: 162079208
• PubChem CID: 18525779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2578548
• LogD (pH = 7.4): 3.0102358
• Log P: 4.5092
• Molar Refractivity: 86.3978 cm^3
• Polarizability: 35.8688 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C; 68-71°C
• Hydrophobicity(logP): 4.697

Safety Information

• Storage Warning: Corrosive
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%