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

• ChemBase ID: 808148
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: C1(=O)CNCCN1c1sc(c(n1)C)C
• Canonical SMILES: O=C1CNCCN1c1sc(c(n1)C)C
• InChI: InChI=1S/C9H13N3OS/c1-6-7(2)14-9(11-6)12-4-3-10-5-8(12)13/h10H,3-5H2,1-2H3
• InChIKey: PJTYUSZCDDTMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-2-yl)piperazin-2-one
• Synonyms: 1-(4,5-DIMETHYL-THIAZOL-2-YL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.294718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5443484
• LogD (pH = 7.4): 0.4759146
• Log P: 0.5322216
• Molar Refractivity: 54.5317 cm^3
• Polarizability: 21.039978 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%