4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl piperidine-1-carboxylate

• ChemBase ID: 90232
• Molecular Formular: C18H26BNO4
• Molecular Mass: 331.21434
• Monoisotopic Mass: 331.19548872
• SMILES: O1C(C(OB1c1ccc(cc1)OC(=O)N1CCCCC1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCCCC1)Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-8-10-15(11-9-14)22-16(21)20-12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3
• InChIKey: KDAWCRTUINGBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl piperidine-1-carboxylate
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl piperidine-1-carboxylate
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl piperidine-1-carboxylate; 4-[(Piperidin-1-ylcarbonyl)oxy]benzeneboronic acid, pinacol ester 98%; 4-(1-Piperidinylcarbonyloxy)benzeneboronic acid pinacol ester; 4-(1-哌啶基羰基氧)苯硼酸频哪酯

Database IDs

• CAS Number: 913836-28-9
• MDL Number: MFCD09027287
• PubChem SID: 162077069
• PubChem CID: 44119575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.343
• LogD (pH = 7.4): 4.343
• Log P: 4.343
• Molar Refractivity: 87.4576 cm^3
• Polarizability: 36.1987 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%