1-(4-methyl-1,3-thiazol-2-yl)piperazin-2-one

• ChemBase ID: 808145
• Molecular Formular: C8H11N3OS
• Molecular Mass: 197.25744
• Monoisotopic Mass: 197.06228299
• SMILES: C1(=O)CNCCN1c1scc(n1)C
• Canonical SMILES: O=C1CNCCN1c1scc(n1)C
• InChI: InChI=1S/C8H11N3OS/c1-6-5-13-8(10-6)11-3-2-9-4-7(11)12/h5,9H,2-4H2,1H3
• InChIKey: GYIKSVFMHHNFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)piperazin-2-one
• Synonyms: 1-(4-METHYL-THIAZOL-2-YL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.291477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1699204
• LogD (pH = 7.4): -0.16729176
• Log P: -0.11363918
• Molar Refractivity: 49.4754 cm^3
• Polarizability: 19.28807 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%