3-(2-chlorophenyl)-1-methylpiperazine-2,5-dione

• ChemBase ID: 116853
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: C1(C(=O)N(CC(=O)N1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1ccccc1Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-14-6-9(15)13-10(11(14)16)7-4-2-3-5-8(7)12/h2-5,10H,6H2,1H3,(H,13,15)
• InChIKey: UQPIQWHVYXBQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-methylpiperazine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-methylpiperazine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-methylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD16631755
• PubChem SID: 162101747
• PubChem CID: 45496526

CALCULATED PROPERTIES

• Acid pKa: 9.868408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5535672
• LogD (pH = 7.4): 0.55227757
• Log P: 0.5535837
• Molar Refractivity: 59.6664 cm^3
• Polarizability: 23.14688 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.888

Product Information

• Purity: 95+%