2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 44601
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H20N2O3S/c1-12-2-4-13(5-3-12)19(17,18)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
• InChIKey: GJAGYOKCNZTDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethanol
• Synonyms: 2-{4-[(4-Methylphenyl)sulfonyl]piperazino}-1-ethanol

Database IDs

• CAS Number: 16017-64-4
• MDL Number: MFCD00193707
• PubChem SID: 162049364
• PubChem CID: 796342

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15898913
• LogD (pH = 7.4): 0.683854
• Log P: 0.6970677
• Molar Refractivity: 75.3929 cm^3
• Polarizability: 29.847933 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%