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

• ChemBase ID: 162247
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: [C@H]1(NC(=O)[C@@H](NC1=O)CCCl)CCCl
• Canonical SMILES: ClCC[C@@H]1NC(=O)[C@@H](NC1=O)CCCl
• InChI: InChI=1S/C8H12Cl2N2O2/c9-3-1-5-7(13)12-6(2-4-10)8(14)11-5/h5-6H,1-4H2,(H,11,14)(H,12,13)/t5-,6-/m0/s1
• InChIKey: USWJWDYDLDQLDK-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1333325-25-9
• PubChem SID: 162256382
• PubChem CID: 818527

CALCULATED PROPERTIES

• Acid pKa: 9.168199
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.33783734
• LogD (pH = 7.4): -0.34426504
• Log P: -0.33775473
• Molar Refractivity: 53.515 cm^3
• Polarizability: 21.010683 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 232-233°C

Safety Information

• Storage Condition: -20°C Freezer