2-[(5S)-3-oxo-5-phenylpiperazin-1-yl]acetic acid

• ChemBase ID: 802676
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(C(=O)O)N1CC(=O)N[C@H](C1)c1ccccc1
• Canonical SMILES: OC(=O)CN1C[C@@H](NC(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-11-7-14(8-12(16)17)6-10(13-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)(H,16,17)/t10-/m1/s1
• InChIKey: APZSTGXTJJNWBA-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5S)-3-oxo-5-phenylpiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(5S)-3-oxo-5-phenylpiperazin-1-yl]acetic acid
• Synonyms: ((S)-3-OXO-5-PHENYL-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1269028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5688238
• LogD (pH = 7.4): -2.8592985
• Log P: -1.4444324
• Molar Refractivity: 61.19 cm^3
• Polarizability: 23.918322 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%