[4-(piperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 74816
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: N1(CCCCC1)C(=O)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N1CCCCC1)O
• InChI: InChI=1S/C12H16BNO3/c15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17/h4-7,16-17H,1-3,8-9H2
• InChIKey: PUXUKRSBJVVKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: 1-(4-Boronobenzoyl)piperidine; (4-Boronophenyl)(piperidin-1-yl)methanone; 4-[(Piperidin-1-yl)carbonyl]benzeneboronic acid; 4-(PIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID; 4-(1-Piperidinylcarbonyl)benzeneboronic acid; 4-(1-哌啶基羰基)苯硼酸

Database IDs

• CAS Number: 389621-83-4
• MDL Number: MFCD03411951
• PubChem SID: 162039734
• PubChem CID: 2773567

CALCULATED PROPERTIES

• Acid pKa: 8.594494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5054525
• LogD (pH = 7.4): 1.4790403
• Log P: 1.5058
• Molar Refractivity: 61.6173 cm^3
• Polarizability: 24.847761 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C; 150-154°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold
• 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: 97%; 98%