3,6-bis(2-hydroxyethyl)piperazine-2,5-dione

• ChemBase ID: 75077
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: N1C(C(=O)NC(C1=O)CCO)CCO
• Canonical SMILES: OCCC1NC(=O)C(NC1=O)CCO
• InChI: InChI=1S/C8H14N2O4/c11-3-1-5-7(13)10-6(2-4-12)8(14)9-5/h5-6,11-12H,1-4H2,(H,9,14)(H,10,13)
• InChIKey: YCISBBFTTVKSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis(2-hydroxyethyl)piperazine-2,5-dione
• IUPAC Traditional name: 3,6-bis(2-hydroxyethyl)piperazine-2,5-dione
• Synonyms: 3,6-bis-(2-Hydroxyethyl)-2,5-diketopiperazine (racemic mixture)

Database IDs

• CAS Number: 50975-79-6
• MDL Number: MFCD00278410
• PubChem SID: 162039995
• PubChem CID: 239961

CALCULATED PROPERTIES

• Acid pKa: 10.726307
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0469408
• LogD (pH = 7.4): -3.0471199
• Log P: -3.0469384
• Molar Refractivity: 47.413 cm^3
• Polarizability: 18.563797 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true