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

• ChemBase ID: 298199
• Molecular Formular: C17H20BNO5S
• Molecular Mass: 361.2204
• Monoisotopic Mass: 361.11552415
• SMILES: C1(CC1)N(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C1CC1
• InChI: InChI=1S/C17H20BNO5S/c1-24-16-8-2-13(3-9-16)12-19(15-6-7-15)25(22,23)17-10-4-14(5-11-17)18(20)21/h2-5,8-11,15,20-21H,6-7,12H2,1H3
• InChIKey: BMBKRBBFPKRYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{cyclopropyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: N-Cyclopropyl-N-(4-methoxybenzyl) 4-boronobenzenesulfonamide; 4-[Cyclopropyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[环丙基(4-甲氧基苄基)磺酰氨基]苯硼酸

Database IDs

• CAS Number: 913835-89-9
• MDL Number: MFCD09027226
• PubChem SID: 180683730
• PubChem CID: 44886952

CALCULATED PROPERTIES

• Acid pKa: 8.459775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6856265
• LogD (pH = 7.4): 2.650001
• Log P: 2.6861
• Molar Refractivity: 90.8418 cm^3
• Polarizability: 37.567635 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

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%