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

• ChemBase ID: 88102
• Molecular Formular: C12H16BNO3
• Molecular Mass: 233.07134
• Monoisotopic Mass: 233.12232378
• SMILES: B(c1cc(ccc1)C(=O)N1CCCCC1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)N1CCCCC1
• InChI: InChI=1S/C12H16BNO3/c15-12(14-7-2-1-3-8-14)10-5-4-6-11(9-10)13(16)17/h4-6,9,16-17H,1-3,7-8H2
• InChIKey: XFTARKGZGNWJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: N-Piperidinyl 3-boronobenzamide; 3-(Piperidine-1-carbonyl)benzeneboronic acid 97%; 3-(1-Piperidinylcarbonyl)benzeneboronic acid; 3-(PIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID; 3-(1-哌啶羰基)苯硼酸

Database IDs

• CAS Number: 850568-34-2
• MDL Number: MFCD04115686
• PubChem SID: 162075142
• PubChem CID: 24901767

CALCULATED PROPERTIES

• Acid pKa: 8.607833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.505463
• LogD (pH = 7.4): 1.4798266
• Log P: 1.5058
• Molar Refractivity: 61.6173 cm^3
• Polarizability: 24.846952 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: Irritant/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%