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

• ChemBase ID: 22040
• Molecular Formular: C13H19N3O5S
• Molecular Mass: 329.37206
• Monoisotopic Mass: 329.10454172
• SMILES: c1(ccc(c(c1)S(=O)(=O)C)N1CCN(CC1)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H19N3O5S/c1-22(20,21)13-10-11(16(18)19)2-3-12(13)15-6-4-14(5-7-15)8-9-17/h2-3,10,17H,4-9H2,1H3
• InChIKey: LWCBHYQAZOQSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methanesulfonyl-4-nitrophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-methanesulfonyl-4-nitrophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-[2-(Methylsulfonyl)-4-nitrophenyl]-piperazin-1-yl]ethanol; 2-[4-(2-Methylsulphonyl-4-nitrophenyl)piperazin-1-yl]ethanol; 1-(2-Hydroxyethyl)-4-[2-(methylsulphonyl)-4-nitrophenyl]piperazine

Database IDs

• MDL Number: MFCD08692440
• PubChem SID: 160985347
• PubChem CID: 26597758

CALCULATED PROPERTIES

• Acid pKa: 15.593059
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.12261125
• LogD (pH = 7.4): 0.016503977
• Log P: 0.018599974
• Molar Refractivity: 84.1573 cm^3
• Polarizability: 31.88803 Å^3
• Polar Surface Area: 106.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-177°C

Safety Information

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