[4-(cyclopropylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88768
• Molecular Formular: C9H12BNO4S
• Molecular Mass: 241.07188
• Monoisotopic Mass: 241.05800927
• SMILES: B(c1ccc(cc1)S(=O)(=O)NC1CC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NC1CC1)O
• InChI: InChI=1S/C9H12BNO4S/c12-10(13)7-1-5-9(6-2-7)16(14,15)11-8-3-4-8/h1-2,5-6,8,11-13H,3-4H2
• InChIKey: FUEGEHDCXRTJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopropylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyclopropylsulfamoyl)phenylboronic acid
• Synonyms: 4-Borono-N-cyclopropylbenzenesulphonamide; 4-(N-Cyclopropylsulphamoyl)benzeneboronic acid 98%; 4-(N-CYCLOPROPYLSULFAMOYL)PHENYLBORONIC ACID; 4-(Cyclopropylsulfamoyl)benzeneboronic acid; 4-(环丙基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 871329-67-8
• MDL Number: MFCD07363755
• PubChem SID: 162075676
• PubChem CID: 44119553

CALCULATED PROPERTIES

• Acid pKa: 8.442488
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91520876
• LogD (pH = 7.4): 0.8782692
• Log P: 0.9157
• Molar Refractivity: 54.8693 cm^3
• Polarizability: 23.655172 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%