3-[(2,4-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 808518
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C1(=O)C(NCCN1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CC1NCCNC1=O
• InChI: InChI=1S/C13H18N2O3/c1-17-10-4-3-9(12(8-10)18-2)7-11-13(16)15-6-5-14-11/h3-4,8,11,14H,5-7H2,1-2H3,(H,15,16)
• InChIKey: NSRKCDKWIAAIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(2,4-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-(2,4-DIMETHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.877123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7987749
• LogD (pH = 7.4): 0.35814127
• Log P: 0.44006142
• Molar Refractivity: 67.5672 cm^3
• Polarizability: 26.58505 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%