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

• ChemBase ID: 88586
• Molecular Formular: C11H16BNO4S
• Molecular Mass: 269.12504
• Monoisotopic Mass: 269.0893094
• SMILES: B(c1ccc(cc1)S(=O)(=O)N1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N1CCCCC1)O
• InChI: InChI=1S/C11H16BNO4S/c14-12(15)10-4-6-11(7-5-10)18(16,17)13-8-2-1-3-9-13/h4-7,14-15H,1-3,8-9H2
• InChIKey: MIEADZYHESCCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(piperidine-1-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(piperidine-1-sulfonyl)phenylboronic acid
• Synonyms: 4-(N-Piperidinylsulphonamido)benzeneboronic acid; 4-(Piperidin-1-ylsulphonyl)benzeneboronic acid 97%; 4-(1-Piperidinylsulfonyl)benzeneboronic acid; 4-(PIPERIDIN-1-YLSULFONYL)PHENYLBORONIC ACID; 4-(1-哌啶基磺酰基)苯硼酸

Database IDs

• CAS Number: 486422-58-6
• MDL Number: MFCD06659850
• PubChem SID: 162075510
• PubChem CID: 44119543

CALCULATED PROPERTIES

• Acid pKa: 8.461018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4874277
• LogD (pH = 7.4): 1.4519
• Log P: 1.4879
• Molar Refractivity: 64.6968 cm^3
• Polarizability: 27.317455 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-272°C; 268-272°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%