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

• ChemBase ID: 162306
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: [C@H]1(NC(=O)[C@@H](NC1=O)CCO)CCO
• Canonical SMILES: OCC[C@@H]1NC(=O)[C@@H](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)/t5-,6-/m0/s1
• InChIKey: YCISBBFTTVKSNK-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-3,6-bis(2-hydroxyethyl)piperazine-2,5-dione
• IUPAC Traditional name: (3S,6S)-3,6-bis(2-hydroxyethyl)piperazine-2,5-dione
• Synonyms: L-3,6-Bis(β-hydroxyethyl)-2,5-diketopiperazine

Database IDs

• CAS Number: 1333325-24-8
• PubChem SID: 162256441
• PubChem CID: 736869

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

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 184-186°C