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

• ChemBase ID: 802571
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)c1ccncc1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)c1ccncc1
• InChI: InChI=1S/C11H13N3O3/c15-10-7-13(8-11(16)17)5-6-14(10)9-1-3-12-4-2-9/h1-4H,5-8H2,(H,16,17)
• InChIKey: DSQDAPBMQDHPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5721352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7411406
• LogD (pH = 7.4): -4.1897764
• Log P: -2.4771414
• Molar Refractivity: 59.4246 cm^3
• Polarizability: 23.04853 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%