(3S)-3-[(pyridin-2-yl)methyl]piperazin-2-one

• ChemBase ID: 808558
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C1(=O)[C@@H](NCCN1)Cc1ncccc1
• Canonical SMILES: O=C1NCCN[C@H]1Cc1ccccn1
• InChI: InChI=1S/C10H13N3O/c14-10-9(12-5-6-13-10)7-8-3-1-2-4-11-8/h1-4,9,12H,5-7H2,(H,13,14)/t9-/m0/s1
• InChIKey: WOPIYPCMJSBYPJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(pyridin-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-(pyridin-2-ylmethyl)piperazin-2-one
• Synonyms: (S)-3-PYRIDIN-2-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.885003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5264114
• LogD (pH = 7.4): -0.4909748
• Log P: -0.43244505
• Molar Refractivity: 51.9061 cm^3
• Polarizability: 20.64222 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%