1-(1,2-oxazol-3-ylmethanesulfonyl)piperazine

• ChemBase ID: 283324
• Molecular Formular: C8H13N3O3S
• Molecular Mass: 231.27212
• Monoisotopic Mass: 231.06776229
• SMILES: S(=O)(=O)(N1CCNCC1)Cc1nocc1
• Canonical SMILES: O=S(=O)(N1CCNCC1)Cc1ccon1
• InChI: InChI=1S/C8H13N3O3S/c12-15(13,7-8-1-6-14-10-8)11-4-2-9-3-5-11/h1,6,9H,2-5,7H2
• InChIKey: XKODKFKUPQYJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-ylmethanesulfonyl)piperazine
• IUPAC Traditional name: 1-(1,2-oxazol-3-ylmethanesulfonyl)piperazine
• Synonyms: 3-[(piperazine-1-sulfonyl)methyl]-1,2-oxazole

Database IDs

• MDL Number: MFCD20501981
• PubChem SID: 180668855
• PubChem CID: 54595726

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6593952
• LogD (pH = 7.4): -1.195737
• Log P: -0.9967677
• Molar Refractivity: 54.5195 cm^3
• Polarizability: 21.747177 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.692

Product Information

• Purity: 95%