6-(2-chlorophenyl)-1-methylpiperazine-2,3-dione

• ChemBase ID: 116866
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: N1(C(=O)C(=O)NCC1c1c(Cl)cccc1)C
• Canonical SMILES: O=C1NCC(N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C11H11ClN2O2/c1-14-9(6-13-10(15)11(14)16)7-4-2-3-5-8(7)12/h2-5,9H,6H2,1H3,(H,13,15)
• InChIKey: KCBNAAUMUVGOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-1-methylpiperazine-2,3-dione
• IUPAC Traditional name: 6-(2-chlorophenyl)-1-methylpiperazine-2,3-dione
• Synonyms: 6-(2-chlorophenyl)-1-methylpiperazine-2,3-dione

Database IDs

• MDL Number: MFCD16631767
• PubChem SID: 162101911
• PubChem CID: 45496538

CALCULATED PROPERTIES

• Acid pKa: 10.494515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0101475
• LogD (pH = 7.4): 1.0098419
• Log P: 1.0101513
• Molar Refractivity: 59.8917 cm^3
• Polarizability: 23.14707 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+%