2-[3-oxo-4-(pyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 802569
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)c1ncccc1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)c1ccccn1
• InChI: InChI=1S/C11H13N3O3/c15-10-7-13(8-11(16)17)5-6-14(10)9-3-1-2-4-12-9/h1-4H,5-8H2,(H,16,17)
• InChIKey: IQANQCCFOJDUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-4-(pyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [3-oxo-4-(pyridin-2-yl)piperazin-1-yl]acetic acid
• Synonyms: (3-OXO-4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.685504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.303268
• LogD (pH = 7.4): -3.6870277
• Log P: -1.6323471
• Molar Refractivity: 59.7381 cm^3
• Polarizability: 23.052681 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%