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

• ChemBase ID: 116863
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C1(=O)N(CC(=O)NC1c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C1NC(=O)CN(C1=O)C
• InChI: InChI=1S/C12H14N2O3/c1-14-7-10(15)13-11(12(14)16)8-4-3-5-9(6-8)17-2/h3-6,11H,7H2,1-2H3,(H,13,15)
• InChIKey: ABYOTVUSXQJQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631764
• PubChem SID: 162102411
• PubChem CID: 45496536

CALCULATED PROPERTIES

• Acid pKa: 10.646343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20813502
• LogD (pH = 7.4): -0.2083504
• Log P: -0.20813227
• Molar Refractivity: 61.3248 cm^3
• Polarizability: 23.769312 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.291

Product Information

• Purity: 95+%