{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}boronic acid

• ChemBase ID: 298754
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: B(c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N1CCC(CC1)C)O
• InChI: InChI=1S/C12H18BNO4S/c1-10-6-8-14(9-7-10)19(17,18)12-4-2-11(3-5-12)13(15)16/h2-5,10,15-16H,6-9H2,1H3
• InChIKey: ARVNTVVSGLEIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(4-methylpiperidin-1-ylsulfonyl)phenylboronic acid
• Synonyms: 4-[(4-Methyl-1-piperidinyl)sulfonyl]benzeneboronic acid; 4-[(4-甲基-1-哌啶基)磺酰基]苯硼酸

Database IDs

• MDL Number: MFCD20265284
• PubChem SID: 180684285
• PubChem CID: 73995855

CALCULATED PROPERTIES

• Acid pKa: 8.461016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8179277
• LogD (pH = 7.4): 1.7823998
• Log P: 1.8184
• Molar Refractivity: 69.2454 cm^3
• Polarizability: 29.151207 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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-P501

Product Information

• Purity: 97%