2-(piperazin-1-yl)butanedioic acid

• ChemBase ID: 34151
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: N1CCN(CC1)C(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)C(N1CCNCC1)CC(=O)O
• InChI: InChI=1S/C8H14N2O4/c11-7(12)5-6(8(13)14)10-3-1-9-2-4-10/h6,9H,1-5H2,(H,11,12)(H,13,14)
• InChIKey: GVRXFKQNZUWVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)butanedioic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)butanedioic acid
• Synonyms: 2-Piperazin-1-ylsuccinic acid

Database IDs

• MDL Number: MFCD06740679
• PubChem SID: 160997458
• PubChem CID: 22270145

CALCULATED PROPERTIES

• Acid pKa: 1.3457098
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.309979
• LogD (pH = 7.4): -5.8466997
• Log P: -4.227705
• Molar Refractivity: 47.3574 cm^3
• Polarizability: 18.947182 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false