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

• ChemBase ID: 298226
• Molecular Formular: C15H18BNO5S
• Molecular Mass: 335.18312
• Monoisotopic Mass: 335.09987408
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(C)Cc1ccc(cc1)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C15H18BNO5S/c1-17(10-12-2-4-13(11-18)5-3-12)23(21,22)15-8-6-14(7-9-15)16(19)20/h2-9,18-20H,10-11H2,1H3
• InChIKey: MPAFKDXMMWUALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({[4-(hydroxymethyl)phenyl]methyl}(methyl)sulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-({[4-(hydroxymethyl)phenyl]methyl}(methyl)sulfamoyl)phenylboronic acid
• Synonyms: 4-[Methyl(4-methoxybenzyl)aminosulfonyl]phenylboronic acid; 4-[Methyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[甲基(4-甲氧基苄基)磺酰胺基]苯硼酸

Database IDs

• CAS Number: 913835-54-8
• MDL Number: MFCD08689488
• PubChem SID: 180683757
• PubChem CID: 73995414

CALCULATED PROPERTIES

• Acid pKa: 8.460828
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7068275
• LogD (pH = 7.4): 1.6712849
• Log P: 1.7073
• Molar Refractivity: 83.9833 cm^3
• Polarizability: 34.555122 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°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: 96%