4-oxo-4-(3-oxopiperazin-1-yl)butanoic acid

• ChemBase ID: 21497
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)CCC(=O)O)CC(=O)NCC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C8H12N2O4/c11-6-5-10(4-3-9-6)7(12)1-2-8(13)14/h1-5H2,(H,9,11)(H,13,14)
• InChIKey: MGEFIOXTZYMZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(3-oxopiperazin-1-yl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(3-oxopiperazin-1-yl)butanoic acid
• Synonyms: 4-Oxo-4-(3-oxo-1-piperazinyl)butanoic acid; 4-oxo-4-(3-oxopiperazin-1-yl)butanoic acid

Database IDs

• CAS Number: 590380-54-4
• MDL Number: MFCD03916517
• PubChem SID: 160984804
• PubChem CID: 833642

CALCULATED PROPERTIES

• Acid pKa: 4.15502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3962257
• LogD (pH = 7.4): -5.0984335
• Log P: -2.0348816
• Molar Refractivity: 45.9871 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%