1-(4-methanesulfonyl-2-methyl-6-nitrophenyl)piperazine

• ChemBase ID: 22474
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: N1(CCNCC1)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)C
• Canonical SMILES: Cc1cc(cc(c1N1CCNCC1)[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O4S/c1-9-7-10(20(2,18)19)8-11(15(16)17)12(9)14-5-3-13-4-6-14/h7-8,13H,3-6H2,1-2H3
• InChIKey: QPJJKMMOKHYSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-methyl-6-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-methyl-6-nitrophenyl)piperazine
• Synonyms: 1-[2-Methyl-4-(methylsulphonyl)-6-nitrophenyl]piperazine; 1-[(2-Methyl-4-methylsulfonyl-6-nitro)phenyl]-piperazine

Database IDs

• MDL Number: MFCD09264541
• PubChem SID: 160985781
• PubChem CID: 26598119

CALCULATED PROPERTIES

• Acid pKa: 19.724916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9738427
• LogD (pH = 7.4): -0.30434328
• Log P: 0.83907545
• Molar Refractivity: 77.6115 cm^3
• Polarizability: 29.31805 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 oC; 166-168°C

Safety Information

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