2-(3-oxo-4-phenylpiperazin-1-yl)acetic acid

• ChemBase ID: 802568
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-11-8-13(9-12(16)17)6-7-14(11)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
• InChIKey: WNUSNAZXZJJJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-4-phenylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-oxo-4-phenylpiperazin-1-yl)acetic acid
• Synonyms: (3-OXO-4-PHENYL-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9394882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3679476
• LogD (pH = 7.4): -2.8765671
• Log P: -0.9334519
• Molar Refractivity: 61.5815 cm^3
• Polarizability: 23.909433 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%