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

• ChemBase ID: 22155
• Molecular Formular: C13H19ClN2O3S
• Molecular Mass: 318.81956
• Monoisotopic Mass: 318.08049116
• SMILES: c1c(cc(c(c1)N1CCN(CC1)CCO)Cl)S(=O)(=O)C
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H19ClN2O3S/c1-20(18,19)11-2-3-13(12(14)10-11)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
• InChIKey: WVQPINFUIUHSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloro-4-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-chloro-4-methanesulfonylphenyl)piperazin-1-yl]ethanol
• Synonyms: 1-[2-Chloro-4-(methylsulphonyl)phenyl]-4-(2-hydroxyethyl)piperazine; 1-[2-Chloro-4-(methylsulfonyl)phenyl]-4-(2-hydroxyethyl)piperazine

Database IDs

• MDL Number: MFCD09027731
• PubChem SID: 160985462
• PubChem CID: 26597666

CALCULATED PROPERTIES

• Acid pKa: 15.593066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5199289
• LogD (pH = 7.4): 0.6801819
• Log P: 0.68266046
• Molar Refractivity: 81.6374 cm^3
• Polarizability: 31.841722 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C

Safety Information

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