1-(4-methanesulfonyl-2-nitrophenyl)piperazine

• ChemBase ID: 12295
• Molecular Formular: C11H15N3O4S
• Molecular Mass: 285.3195
• Monoisotopic Mass: 285.07832698
• SMILES: N1(CCNCC1)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15N3O4S/c1-19(17,18)9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• InChIKey: JYZGGQKQOOFWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)piperazine
• Synonyms: 1-[4-(Methylsulphonyl)-2-nitrophenyl]piperazine; 1-[4-(Methylsulfonyl)-2-nitrophenyl]piperazine

Database IDs

• CAS Number: 610275-77-9
• MDL Number: MFCD03407994
• PubChem SID: 160975602
• PubChem CID: 4599085

CALCULATED PROPERTIES

• Acid pKa: 19.724586
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4802785
• LogD (pH = 7.4): -0.8075588
• Log P: 0.32565406
• Molar Refractivity: 72.5703 cm^3
• Polarizability: 27.564028 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 172-173°C
• Hydrophobicity(logP): -0.181

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%