3-(2-oxopiperazin-1-yl)propanoic acid

• ChemBase ID: 802573
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(=O)(CCN1C(=O)CNCC1)O
• Canonical SMILES: OC(=O)CCN1CCNCC1=O
• InChI: InChI=1S/C7H12N2O3/c10-6-5-8-2-4-9(6)3-1-7(11)12/h8H,1-5H2,(H,11,12)
• InChIKey: NNZMMJMUKNIPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxopiperazin-1-yl)propanoic acid
• Synonyms: 3-(2-OXO-PIPERAZIN-1-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0730186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9100244
• LogD (pH = 7.4): -4.3336244
• Log P: -3.9237256
• Molar Refractivity: 41.2086 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%