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

• ChemBase ID: 116860
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)N(CC(=O)NC1c1cc(ccc1)C)C
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1cccc(c1)C
• InChI: InChI=1S/C12H14N2O2/c1-8-4-3-5-9(6-8)11-12(16)14(2)7-10(15)13-11/h3-6,11H,7H2,1-2H3,(H,13,15)
• InChIKey: KVBDGGIRTHAPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631761
• PubChem SID: 162101834
• PubChem CID: 45496533

CALCULATED PROPERTIES

• Acid pKa: 11.016224
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4629592
• LogD (pH = 7.4): 0.4628673
• Log P: 0.4629604
• Molar Refractivity: 59.9028 cm^3
• Polarizability: 22.991816 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.633

Product Information

• Purity: 95+%