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

• ChemBase ID: 298209
• Molecular Formular: C11H16BNO4S
• Molecular Mass: 269.12504
• Monoisotopic Mass: 269.0893094
• SMILES: B(c1cccc(c1)S(=O)(=O)N1CCCCC1)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N1CCCCC1)O
• InChI: InChI=1S/C11H16BNO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9,14-15H,1-3,7-8H2
• InChIKey: HQOWPGGTRBFYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(piperidine-1-sulfonyl)phenylboronic acid
• Synonyms: 3-(1-Piperidinylsulfonyl)benzeneboronic acid; 3-(1-哌啶磺酰基)苯硼酸

Database IDs

• CAS Number: 690662-96-5
• MDL Number: MFCD07783850
• PubChem SID: 180683740
• PubChem CID: 11369214

CALCULATED PROPERTIES

• Polarizability: 27.316578 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.509702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4874778
• LogD (pH = 7.4): 1.4555808
• Log P: 1.4879
• Molar Refractivity: 64.6968 cm^3

PROPERTIES

Physical Property

• Melting Point: 166-168°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: 98%