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

• ChemBase ID: 76498
• Molecular Formular: C12H14BNO4
• Molecular Mass: 247.05486
• Monoisotopic Mass: 247.10158833
• SMILES: B(c1ccc(cc1)C(=O)N1CCC(=O)CC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)N1CCC(=O)CC1)O
• InChI: InChI=1S/C12H14BNO4/c15-11-5-7-14(8-6-11)12(16)9-1-3-10(4-2-9)13(17)18/h1-4,17-18H,5-8H2
• InChIKey: AIAPQNNEMPKYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-oxopiperidine-1-carbonyl)phenylboronic acid
• Synonyms: 4-[(4-Oxopiperidin-1-yl)carbonyl]benzeneboronic acid 95%; 4-(4-OXOPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID; 4-(4-Oxo-1-piperidinylcarbonyl)benzeneboronic acid; 4-(4-Oxopiperidin-1-ylcarbonyl)benzeneboronic acid; 4-(4-羰基-1-哌啶基羰基)苯硼酸

Database IDs

• CAS Number: 850568-23-9; 850568-24-0
• MDL Number: MFCD04115681; MFCD04115679
• PubChem SID: 162041402
• PubChem CID: 3676850

CALCULATED PROPERTIES

• Acid pKa: 8.59436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9448525
• LogD (pH = 7.4): 0.91843235
• Log P: 0.9452
• Molar Refractivity: 61.9507 cm^3
• Polarizability: 24.950104 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 156-160°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: 95%; 97%; 98%