1-(1,3-thiazol-2-yl)piperazin-2-one

• ChemBase ID: 808144
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: C1(=O)CNCCN1c1sccn1
• Canonical SMILES: O=C1CNCCN1c1nccs1
• InChI: InChI=1S/C7H9N3OS/c11-6-5-8-1-3-10(6)7-9-2-4-12-7/h2,4,8H,1,3,5H2
• InChIKey: UUMBVANEHFCYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)piperazin-2-one
• Synonyms: 1-THIAZOL-2-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.291826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2977676
• LogD (pH = 7.4): -0.29821205
• Log P: -0.24500935
• Molar Refractivity: 44.8839 cm^3
• Polarizability: 17.541803 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%