1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine

• ChemBase ID: 296594
• Molecular Formular: C18H26BNO3
• Molecular Mass: 315.21494
• Monoisotopic Mass: 315.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)N1CCCCC1
• InChI: InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-9-14(13-15)16(21)20-11-6-5-7-12-20/h8-10,13H,5-7,11-12H2,1-4H3
• InChIKey: WACUHMBKMIVYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• Synonyms: 1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine; 3-(1-Piperidinylcarbonyl)benzeneboronic acid pinacol ester; 3-(哌啶-1-羰基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09027084
• PubChem SID: 180682125
• PubChem CID: 46739027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7663999
• LogD (pH = 7.4): 3.7664
• Log P: 3.7664
• Molar Refractivity: 86.7269 cm^3
• Polarizability: 35.30753 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%