4-[2-(3,5-dioxopiperazin-1-yl)ethyl]piperazine-2,6-dione

• ChemBase ID: 179793
• Molecular Formular: C10H14N4O4
• Molecular Mass: 254.24256
• Monoisotopic Mass: 254.10150495
• SMILES: N1C(=O)CN(CC1=O)CCN1CC(=O)NC(=O)C1
• Canonical SMILES: O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1
• InChI: InChI=1S/C10H14N4O4/c15-7-3-13(4-8(16)11-7)1-2-14-5-9(17)12-10(18)6-14/h1-6H2,(H,11,15,16)(H,12,17,18)
• InChIKey: GBLIGNUYGOFIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dioxopiperazin-1-yl)ethyl]piperazine-2,6-dione
• IUPAC Traditional name: 4-[2-(3,5-dioxopiperazin-1-yl)ethyl]piperazine-2,6-dione
• Synonyms: ICRF-154

Database IDs

• CAS Number: 1506-47-4
• PubChem SID: 164235703
• PubChem CID: 72760

CALCULATED PROPERTIES

• Acid pKa: 11.198883
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0720437
• LogD (pH = 7.4): -3.0693338
• Log P: -3.06923
• Molar Refractivity: 59.8344 cm^3
• Polarizability: 23.479944 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Cytostatic