{4-[butyl({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenyl}boronic acid

• ChemBase ID: 298403
• Molecular Formular: C18H24BNO5S
• Molecular Mass: 377.26286
• Monoisotopic Mass: 377.14682427
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(CCCC)Cc1ccc(cc1)CO)(O)O
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H24BNO5S/c1-2-3-12-20(13-15-4-6-16(14-21)7-5-15)26(24,25)18-10-8-17(9-11-18)19(22)23/h4-11,21-23H,2-3,12-14H2,1H3
• InChIKey: FBLNJCVRILVUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[butyl({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[butyl({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenylboronic acid
• Synonyms: 4-[N-Butyl-N-(4-methoxybenzyl)sulfamoyl]phenylboronic acid; N-Butyl-N-(4-methoxybenzyl) 4-boronobenzenesulfonamide; 4-[n-Butyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[正丁基(4-甲氧基苄基)磺酰胺基]苯硼酸

Database IDs

• CAS Number: 913835-97-9
• MDL Number: MFCD09027227
• PubChem SID: 180683934
• PubChem CID: 73995561

CALCULATED PROPERTIES

• Acid pKa: 8.460302
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.914227
• LogD (pH = 7.4): 2.878643
• Log P: 2.9147
• Molar Refractivity: 97.8569 cm^3
• Polarizability: 40.066677 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°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%