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

• ChemBase ID: 22037
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: c1ccc(c(c1)S(=O)(=O)C)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O3S/c1-19(17,18)13-5-3-2-4-12(13)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
• InChIKey: BOKCECYUMLGFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-[2-(Methylsulphonyl)phenyl]piperazin-1-yl]ethan-1-ol; 2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl methyl sulphone; 1-(2-Hydroxyethyl)-4-[2-(methylsulphonyl)phenyl]piperazine; 2-[4-[2-(Methylsulfonyl)phenyl]piperazin-1-yl]-ethanol

Database IDs

• CAS Number: 942474-21-7
• MDL Number: MFCD08692437
• PubChem SID: 160985344
• PubChem CID: 26597492

CALCULATED PROPERTIES

• Polarizability: 29.928669 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.593062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16266552
• LogD (pH = 7.4): 0.074571766
• Log P: 0.078615785
• Molar Refractivity: 76.8326 cm^3

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false