1-(naphthalene-2-sulfonyl)piperazine hydrochloride

• ChemBase ID: 231115
• Molecular Formular: C14H17ClN2O2S
• Molecular Mass: 312.81498
• Monoisotopic Mass: 312.06992647
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2c(cc1)cccc2.Cl
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C14H16N2O2S.ClH/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14;/h1-6,11,15H,7-10H2;1H
• InChIKey: IBYGHOPTTMPJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-2-sulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(naphthalene-2-sulfonyl)piperazine hydrochloride
• Synonyms: 1-(2-naphthylsulfonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08445285
• PubChem SID: 164287025
• PubChem CID: 22721815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18146758
• LogD (pH = 7.4): 1.2815863
• Log P: 1.4801772
• Molar Refractivity: 75.2149 cm^3
• Polarizability: 31.274635 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%
• Salt Data: HCl