1-(1H-imidazole-4-sulfonyl)piperazine

• ChemBase ID: 115828
• Molecular Formular: C7H12N4O2S
• Molecular Mass: 216.26078
• Monoisotopic Mass: 216.06809664
• SMILES: S(=O)(=O)(c1nc[nH]c1)N1CCNCC1
• Canonical SMILES: O=S(=O)(c1nc[nH]c1)N1CCNCC1
• InChI: InChI=1S/C7H12N4O2S/c12-14(13,7-5-9-6-10-7)11-3-1-8-2-4-11/h5-6,8H,1-4H2,(H,9,10)
• InChIKey: VZPMJPCUOFVVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-4-sulfonyl)piperazine
• IUPAC Traditional name: 1-(1H-imidazole-4-sulfonyl)piperazine
• Synonyms: 1-(1H-imidazol-4-ylsulfonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD16652963
• PubChem SID: 162100442
• PubChem CID: 49657849

CALCULATED PROPERTIES

• Acid pKa: 10.557986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6959329
• LogD (pH = 7.4): -1.232181
• Log P: -1.0333121
• Molar Refractivity: 52.033 cm^3
• Polarizability: 20.684826 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.951

Product Information

• Purity: 95+%
• Salt Data: HCl