[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 298204
• Molecular Formular: C12H14BNO4
• Molecular Mass: 247.05486
• Monoisotopic Mass: 247.10158833
• SMILES: B(c1cccc(c1)C(=O)N1CCC(=O)CC1)(O)O
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C12H14BNO4/c15-11-4-6-14(7-5-11)12(16)9-2-1-3-10(8-9)13(17)18/h1-3,8,17-18H,4-7H2
• InChIKey: ATSICDGBVQTFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(4-oxopiperidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-(4-Oxo-1-piperidinylcarbonyl)benzeneboronic acid; 3-(4-OXOPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID; 3-(4-羰基-1-哌啶基羰基)苯硼酸

Database IDs

• CAS Number: 850567-32-7
• MDL Number: MFCD04115707
• PubChem SID: 180683735
• PubChem CID: 44886949

CALCULATED PROPERTIES

• Acid pKa: 8.607806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.944863
• LogD (pH = 7.4): 0.91922504
• Log P: 0.9452
• Molar Refractivity: 61.9507 cm^3
• Polarizability: 24.94931 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C

Safety Information

• 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%