1-(pyrazin-2-yl)piperidin-4-one

• ChemBase ID: 258670
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1(c2nccnc2)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C9H11N3O/c13-8-1-5-12(6-2-8)9-7-10-3-4-11-9/h3-4,7H,1-2,5-6H2
• InChIKey: XPCSQADQDLPZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(pyrazin-2-yl)piperidin-4-one
• Synonyms: 1-(pyrazin-2-yl)piperidin-4-one

Database IDs

• MDL Number: MFCD09931195
• PubChem SID: 164314580
• PubChem CID: 14156398

CALCULATED PROPERTIES

• Acid pKa: 18.56478
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22328478
• LogD (pH = 7.4): 0.22336465
• Log P: 0.22336568
• Molar Refractivity: 48.9617 cm^3
• Polarizability: 18.242023 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.045

Product Information

• Purity: 95%