1-(2-methanesulfonylphenyl)-3-methylpiperazine hydrochloride

• ChemBase ID: 22038
• Molecular Formular: C12H19ClN2O2S
• Molecular Mass: 290.80946
• Monoisotopic Mass: 290.08557654
• SMILES: c1ccc(c(c1)S(=O)(=O)C)N1CC(NCC1)C.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccccc1S(=O)(=O)C.Cl
• InChI: InChI=1S/C12H18N2O2S.ClH/c1-10-9-14(8-7-13-10)11-5-3-4-6-12(11)17(2,15)16;/h3-6,10,13H,7-9H2,1-2H3;1H
• InChIKey: MXZRAJRFOZDJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylphenyl)-3-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-(2-methanesulfonylphenyl)-3-methylpiperazine hydrochloride
• Synonyms: 1-[2-(Methylsulfonyl)phenyl]-3-methylpiperazine hydrochloride; 1-[2-(Methylsulphonyl)phenyl]-3-methylpiperazine hydrochloride

Database IDs

• MDL Number: MFCD08692438
• PubChem SID: 160985345
• PubChem CID: 44119760

CALCULATED PROPERTIES

• Acid pKa: 19.687344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0991247
• LogD (pH = 7.4): -0.48168778
• Log P: 0.8022449
• Molar Refractivity: 69.6644 cm^3
• Polarizability: 27.453157 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255(dec.)°C

Safety Information

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