2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetic acid

• ChemBase ID: 257773
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)O)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)O
• InChI: InChI=1S/C8H12N2O4/c1-2-9-3-4-10(5-6(11)12)8(14)7(9)13/h2-5H2,1H3,(H,11,12)
• InChIKey: CWMVFOSETYRVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-ethyl-2,3-dioxopiperazin-1-yl)acetic acid
• Synonyms: (4-ethyl-2,3-dioxopiperazin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09945572
• PubChem SID: 164313683
• PubChem CID: 20747005

CALCULATED PROPERTIES

• Acid pKa: 3.7324774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0870945
• LogD (pH = 7.4): -4.611762
• Log P: -1.3196663
• Molar Refractivity: 46.534 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%