1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine

• ChemBase ID: 141028
• Molecular Formular: C18H26BNO3
• Molecular Mass: 315.21494
• Monoisotopic Mass: 315.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCCCC1
• InChI: InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-14(9-11-15)16(21)20-12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3
• InChIKey: YOXMAOLZXRIELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• Synonyms: 4-(Piperidine)carboxamidophenylboronic acid, pinacol ester; 4-(Piperidine-1-carbonyl)phenylboronic acid pinacol ester; 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine; 4-(1-Piperidinylcarbonyl)benzeneboronic acid pinacol ester; 4-(哌啶)羧酰氨基苯硼酸频哪醇酯; 4-(1-哌啶羰基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 938043-31-3
• MDL Number: MFCD09027083
• PubChem SID: 24885394; 162235264
• PubChem CID: 16218322

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: 35.30837 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C

Safety Information

• German water hazard class: 1
• TSCA Listed: 否

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H26BNO3

DETAILS

Sigma Aldrich - 677787

Packaging
1, 5 g in glass bottle