[3-fluoro-5-(piperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 97960
• Molecular Formular: C12H15BFNO3
• Molecular Mass: 251.0618032
• Monoisotopic Mass: 251.11290197
• SMILES: B(c1cc(cc(c1)C(=O)N1CCCCC1)F)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)N1CCCCC1
• InChI: InChI=1S/C12H15BFNO3/c14-11-7-9(6-10(8-11)13(17)18)12(16)15-4-2-1-3-5-15/h6-8,17-18H,1-5H2
• InChIKey: NOYBFSLBXRVANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Fluoro-5-(1-piperidinylcarbonyl)benzeneboronic acid; 3-Fluoro-5-(piperidin-1-ylcarbonyl)benzeneboronic acid 98%; 3-氟-5-(1-哌啶基羰基)苯硼酸

Database IDs

• CAS Number: 874219-43-9
• MDL Number: MFCD08235060
• PubChem SID: 162084437
• PubChem CID: 44717534

CALCULATED PROPERTIES

• Acid pKa: 8.443603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6448083
• LogD (pH = 7.4): 1.6078899
• Log P: 1.6453
• Molar Refractivity: 61.8337 cm^3
• Polarizability: 24.562033 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C; 133-135°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: 98%