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

• ChemBase ID: 298371
• Molecular Formular: C17H22BNO5S
• Molecular Mass: 363.23628
• Monoisotopic Mass: 363.13117421
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(CCC)Cc1ccc(cc1)CO)(O)O
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C17H22BNO5S/c1-2-11-19(12-14-3-5-15(13-20)6-4-14)25(23,24)17-9-7-16(8-10-17)18(21)22/h3-10,20-22H,2,11-13H2,1H3
• InChIKey: MFAVDFVUVRLYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({[4-(hydroxymethyl)phenyl]methyl}(propyl)sulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-({[4-(hydroxymethyl)phenyl]methyl}(propyl)sulfamoyl)phenylboronic acid
• Synonyms: 4-Borono-N-isopropyl-N-(4-methoxybenzyl)benzenesulfonamide; 4-[Isopropyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[异丙基(4-甲氧基苄基)磺酰胺基]苯硼酸

Database IDs

• CAS Number: 913835-96-8
• MDL Number: MFCD08689524
• PubChem SID: 180683902
• PubChem CID: 73995539

CALCULATED PROPERTIES

• Acid pKa: 8.460303
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.517927
• LogD (pH = 7.4): 2.4823432
• Log P: 2.5184
• Molar Refractivity: 93.2559 cm^3
• Polarizability: 38.22866 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°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%