3-oxopiperazine-2-carboxylic acid

• ChemBase ID: 808937
• Molecular Formular: C5H8N2O3
• Molecular Mass: 144.12862
• Monoisotopic Mass: 144.05349213
• SMILES: C1(C(=O)NCCN1)C(=O)O
• Canonical SMILES: OC(=O)C1NCCNC1=O
• InChI: InChI=1S/C5H8N2O3/c8-4-3(5(9)10)6-1-2-7-4/h3,6H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: GNDQTDPZWUAOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxopiperazine-2-carboxylic acid
• IUPAC Traditional name: 3-oxopiperazine-2-carboxylic acid
• Synonyms: 3-OXO-PIPERAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 925890-01-3

CALCULATED PROPERTIES

• Acid pKa: 2.2676737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7558064
• LogD (pH = 7.4): -4.736561
• Log P: -3.6552093
• Molar Refractivity: 31.508 cm^3
• Polarizability: 12.623535 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%