[3-(cyclopropylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 87599
• Molecular Formular: C9H12BNO4S
• Molecular Mass: 241.07188
• Monoisotopic Mass: 241.05800927
• SMILES: B(c1cc(ccc1)S(=O)(=O)NC1CC1)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)NC1CC1)O
• InChI: InChI=1S/C9H12BNO4S/c12-10(13)7-2-1-3-9(6-7)16(14,15)11-8-4-5-8/h1-3,6,8,11-13H,4-5H2
• InChIKey: WIZSPBQIRRAOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)phenylboronic acid
• Synonyms: 3-(N-Cyclopropylsulphamoyl)benzeneboronic acid 98%; 3-(Cyclopropylsulfamoyl)benzeneboronic acid; (3-(N-Cyclopropylsulfamoyl)phenyl)boronic acid; 3-(环丙基氨磺酰基)苯硼酸

Database IDs

• CAS Number: 913835-28-6
• MDL Number: MFCD08436035
• PubChem SID: 162074639
• PubChem CID: 44119335

CALCULATED PROPERTIES

• Acid pKa: 8.49409
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9152635
• LogD (pH = 7.4): 0.8822802
• Log P: 0.9157
• Molar Refractivity: 54.8693 cm^3
• Polarizability: 23.654308 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 126-128°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%