1-(3-methanesulfonylbenzoyl)piperazine hydrochloride

• ChemBase ID: 275319
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCNCC2)ccc1)C.Cl
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)N1CCNCC1.Cl
• InChI: InChI=1S/C12H16N2O3S.ClH/c1-18(16,17)11-4-2-3-10(9-11)12(15)14-7-5-13-6-8-14;/h2-4,9,13H,5-8H2,1H3;1H
• InChIKey: KBRWEHHWELTNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonylbenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-methanesulfonylbenzoyl)piperazine hydrochloride
• Synonyms: 1-[(3-methanesulfonylphenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD18917328
• PubChem SID: 164331229
• PubChem CID: 54593632

CALCULATED PROPERTIES

• Acid pKa: 19.681398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5171173
• LogD (pH = 7.4): -0.8495038
• Log P: -0.42438158
• Molar Refractivity: 69.6888 cm^3
• Polarizability: 27.333294 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.465

Product Information

• Purity: 95%