2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetic acid hydrochloride

• ChemBase ID: 259209
• Molecular Formular: C13H19ClN2O4S
• Molecular Mass: 334.81896
• Monoisotopic Mass: 334.07540578
• SMILES: S(=O)(=O)(N1CCN(CC(=O)O)CC1)c1ccc(cc1)C.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C13H18N2O4S.ClH/c1-11-2-4-12(5-3-11)20(18,19)15-8-6-14(7-9-15)10-13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);1H
• InChIKey: ZRGCLEKXOSMGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetic acid hydrochloride
• IUPAC Traditional name: [4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetic acid hydrochloride
• Synonyms: 2-{4-[(4-methylbenzene)sulfonyl]piperazin-1-yl}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD08273000
• PubChem SID: 164315119
• PubChem CID: 42933293

CALCULATED PROPERTIES

• Acid pKa: 2.389541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3349259
• LogD (pH = 7.4): -2.5386546
• Log P: -0.7802233
• Molar Refractivity: 75.1852 cm^3
• Polarizability: 29.784912 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%