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

• ChemBase ID: 797367
• Molecular Formular: C11H16N4O4
• Molecular Mass: 268.26914
• Monoisotopic Mass: 268.11715501
• SMILES: C(CCN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
• Canonical SMILES: O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1
• InChI: InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)
• InChIKey: YLGQIXNQPPIMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione
• IUPAC Traditional name: razoxane
• Synonyms: 4,4'-propylenebis(piperazine-2,6-dione)

Database IDs

• CAS Number: 21416-67-1

CALCULATED PROPERTIES

• Acid pKa: 11.198896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0386975
• LogD (pH = 7.4): -3.0097218
• Log P: -3.0092702
• Molar Refractivity: 64.6998 cm^3
• Polarizability: 25.298058 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%