1-methyl-3-(2-methylphenyl)piperazine-2,5-dione

• ChemBase ID: 116859
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)C(NC(=O)CN1C)c1c(C)cccc1
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1ccccc1C
• InChI: InChI=1S/C12H14N2O2/c1-8-5-3-4-6-9(8)11-12(16)14(2)7-10(15)13-11/h3-6,11H,7H2,1-2H3,(H,13,15)
• InChIKey: FDWBKISEGICYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylphenyl)piperazine-2,5-dione
• IUPAC Traditional name: 1-methyl-3-(2-methylphenyl)piperazine-2,5-dione
• Synonyms: 1-methyl-3-(2-methylphenyl)piperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631760
• PubChem SID: 162102627
• PubChem CID: 45496532

CALCULATED PROPERTIES

• Acid pKa: 11.017414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4629592
• LogD (pH = 7.4): 0.46286753
• Log P: 0.4629604
• Molar Refractivity: 59.9028 cm^3
• Polarizability: 22.99211 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.594

Product Information

• Purity: 95+%