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

• ChemBase ID: 802613
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(C(=O)O)N1C(=O)C(NCC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCNC(C1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-10(16)8-14-7-6-13-11(12(14)17)9-4-2-1-3-5-9/h1-5,11,13H,6-8H2,(H,15,16)
• InChIKey: OBNDATSYGCJCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6609952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1868787
• LogD (pH = 7.4): -2.9339106
• Log P: -2.1712775
• Molar Refractivity: 60.8671 cm^3
• Polarizability: 23.917313 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%