(3S)-3-(pyridin-3-yl)piperazin-2-one

• ChemBase ID: 808386
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)[C@@H](NCCN1)c1cnccc1
• Canonical SMILES: O=C1NCCN[C@H]1c1cccnc1
• InChI: InChI=1S/C9H11N3O/c13-9-8(11-4-5-12-9)7-2-1-3-10-6-7/h1-3,6,8,11H,4-5H2,(H,12,13)/t8-/m0/s1
• InChIKey: XEQXRZQKEJDYSQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(pyridin-3-yl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(pyridin-3-yl)piperazin-2-one
• Synonyms: (S)-3-PYRIDIN-3-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.643247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3930385
• LogD (pH = 7.4): -0.7690735
• Log P: -0.75092965
• Molar Refractivity: 47.7289 cm^3
• Polarizability: 18.799467 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%