2-(2-aminoethyl)benzene-1-sulfonyl fluoride hydrochloride

• ChemBase ID: 105610
• Molecular Formular: C8H11ClFNO2S
• Molecular Mass: 239.6948432
• Monoisotopic Mass: 239.0183055
• SMILES: Cl.NCCc1ccccc1S(=O)(=O)F
• Canonical SMILES: NCCc1ccccc1S(=O)(=O)F.Cl
• InChI: InChI=1S/C8H10FNO2S.ClH/c9-13(11,12)8-4-2-1-3-7(8)5-6-10;/h1-4H,5-6,10H2;1H
• InChIKey: PZVMOEXKXXQZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)benzene-1-sulfonyl fluoride hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)benzenesulfonyl fluoride hydrochloride
• Synonyms: AEBSF; 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE HYDROCHLORIDE

Database IDs

• CAS Number: 30827-99-7
• PubChem SID: 162093634
• PubChem CID: 16667735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.895981
• LogD (pH = 7.4): -0.7045076
• Log P: 1.0463892
• Molar Refractivity: 48.8456 cm^3
• Polarizability: 19.36379 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02193503

Purity: 97% (HPLC)
A covalent binding serine protease inhibitor. AEBSF belongs to the family of irreversible sulfonyl fluoride inhibitors that block trypsin and chymotrypsin-type enzymes. Similar in structure to the commonly used inhibitor PMSF, AEBSF offers better solubility in water, lower toxicity, greater stability and higher inhibitory activity.