1-methyl-3-(pyridin-3-yl)piperazine-2,5-dione

• ChemBase ID: 116847
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: C1(=O)N(CC(=O)NC1c1cnccc1)C
• Canonical SMILES: O=C1CN(C)C(=O)C(N1)c1cccnc1
• InChI: InChI=1S/C10H11N3O2/c1-13-6-8(14)12-9(10(13)15)7-3-2-4-11-5-7/h2-5,9H,6H2,1H3,(H,12,14)
• InChIKey: HMABNASHOPABOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631749
• PubChem SID: 162102362
• PubChem CID: 45496520

CALCULATED PROPERTIES

• Acid pKa: 10.374752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3286781
• LogD (pH = 7.4): -1.2693751
• Log P: -1.2681334
• Molar Refractivity: 52.7047 cm^3
• Polarizability: 20.362783 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.935

Product Information

• Purity: 95+%