2-(2-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 66711
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: N1(C(=O)CNCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCNCC1=O
• InChI: InChI=1S/C6H10N2O3/c9-5-3-7-1-2-8(5)4-6(10)11/h7H,1-4H2,(H,10,11)
• InChIKey: VYKYEBFQKSINNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxopiperazin-1-yl)acetic acid
• Synonyms: 2-Oxo-1-piperazineacetic acid

Database IDs

• CAS Number: 24860-46-6
• MDL Number: MFCD09838956
• PubChem SID: 162032447
• PubChem CID: 23422809

CALCULATED PROPERTIES

• Acid pKa: 3.547461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.216003
• LogD (pH = 7.4): -4.63763
• Log P: -4.2171426
• Molar Refractivity: 36.5092 cm^3
• Polarizability: 14.432061 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%