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

• ChemBase ID: 808358
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C1(=O)C(NCCN1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C1NCCNC1=O
• InChI: InChI=1S/C13H18N2O4/c1-17-9-5-4-8(11(18-2)12(9)19-3)10-13(16)15-7-6-14-10/h4-5,10,14H,6-7H2,1-3H3,(H,15,16)
• InChIKey: IIXXSNDFKGFLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.533214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4044771
• LogD (pH = 7.4): -0.014417381
• Log P: -0.0062710466
• Molar Refractivity: 69.2754 cm^3
• Polarizability: 27.287027 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%