1-(3-methylpyridin-2-yl)piperazin-2-one

• ChemBase ID: 808137
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C1(=O)CNCCN1c1ncccc1C
• Canonical SMILES: O=C1CNCCN1c1ncccc1C
• InChI: InChI=1S/C10H13N3O/c1-8-3-2-4-12-10(8)13-6-5-11-7-9(13)14/h2-4,11H,5-7H2,1H3
• InChIKey: PGMGCSATLOUFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)piperazin-2-one
• Synonyms: 1-(3-METHYL-PYRIDIN-2-YL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 907972-86-5

CALCULATED PROPERTIES

• Acid pKa: 17.420654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8561899
• LogD (pH = 7.4): 0.23398061
• Log P: 0.30215436
• Molar Refractivity: 53.4 cm^3
• Polarizability: 20.559267 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%