(3-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

• ChemBase ID: 87939
• Molecular Formular: C17H20BNO5S
• Molecular Mass: 361.2204
• Monoisotopic Mass: 361.11552415
• SMILES: O=S(=O)(c1cccc(c1)B(O)O)N(C1CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)B(O)O)C1CC1
• InChI: InChI=1S/C17H20BNO5S/c1-24-16-9-5-13(6-10-16)12-19(15-7-8-15)25(22,23)17-4-2-3-14(11-17)18(20)21/h2-6,9-11,15,20-21H,7-8,12H2,1H3
• InChIKey: SEQRSOGIBTXUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: 3-Borono-N-cyclopropyl-N-(4-methoxybenzyl)benzenesulphonamide; 3-[N-Cyclopropyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 98%; N-Cyclopropyl-N-(4-methoxybenzyl) 3-boronobenzenesulfonamide; 3-[Cyclopropyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 3-[环丙基(4-甲氧基苄基)磺酰胺基]苯硼酸

Database IDs

• CAS Number: 913836-07-4
• MDL Number: MFCD09027233
• PubChem SID: 162074979
• PubChem CID: 44119170

CALCULATED PROPERTIES

• Acid pKa: 8.509387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6856775
• LogD (pH = 7.4): 2.6537583
• Log P: 2.6861
• Molar Refractivity: 90.8418 cm^3
• Polarizability: 37.566742 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%