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

• ChemBase ID: 258132
• Molecular Formular: C11H16ClN3O4S
• Molecular Mass: 321.78044
• Monoisotopic Mass: 321.05500469
• SMILES: c1([N+](=O)[O-])c(N2CCNCC2)ccc(S(=O)(=O)C)c1.Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCC1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C11H15N3O4S.ClH/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;1H
• InChIKey: UZFYPEJLGHSKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-nitrophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-nitrophenyl)piperazine hydrochloride
• Synonyms: 1-[4-(methylsulfonyl)-2-nitrophenyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD11857775
• PubChem SID: 164314042
• PubChem CID: 43810741

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: 287 - 289°C
• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%