3-(2,4,5-trimethoxyphenyl)piperazin-2-one

• ChemBase ID: 808361
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C1(=O)C(NCCN1)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1NCCNC1=O)OC
• InChI: InChI=1S/C13H18N2O4/c1-17-9-7-11(19-3)10(18-2)6-8(9)12-13(16)15-5-4-14-12/h6-7,12,14H,4-5H2,1-3H3,(H,15,16)
• InChIKey: UNNCVNFYEOTABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trimethoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 3-(2,4,5-trimethoxyphenyl)piperazin-2-one
• Synonyms: 3-(2,4,5-TRIMETHOXY-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.510536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3896728
• LogD (pH = 7.4): -0.013966521
• Log P: -0.0062710466
• Molar Refractivity: 69.2754 cm^3
• Polarizability: 27.284689 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%