2-[(2S)-6-oxopiperazin-2-yl]acetic acid

• ChemBase ID: 802593
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C(C(=O)O)[C@H]1CNCC(=O)N1
• Canonical SMILES: OC(=O)C[C@H]1CNCC(=O)N1
• InChI: InChI=1S/C6H10N2O3/c9-5-3-7-2-4(8-5)1-6(10)11/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1
• InChIKey: HMOKSCKVFPVTKZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-6-oxopiperazin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-6-oxopiperazin-2-yl]acetic acid
• Synonyms: ((S)-6-OXO-PIPERAZIN-2-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9214065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1238537
• LogD (pH = 7.4): -4.438098
• Log P: -4.1316457
• Molar Refractivity: 35.9821 cm^3
• Polarizability: 14.432061 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%