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

• ChemBase ID: 41621
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(N2CCC(=O)CC2)ncccn1
• Canonical SMILES: O=C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C9H11N3O/c13-8-2-6-12(7-3-8)9-10-4-1-5-11-9/h1,4-5H,2-3,6-7H2
• InChIKey: ORFPLVFPQNNBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(pyrimidin-2-yl)piperidin-4-one
• Synonyms: 1-(2-Pyrimidinyl)tetrahydro-4(1H)-pyridinone; 4-Oxo-1-(pyrimidin-2-yl)piperidine; 1-(Pyrimidin-2-yl)piperidin-4-one; 1-Pyrimidin-2-yl-piperidin-4-one

Database IDs

• CAS Number: 116247-92-8
• MDL Number: MFCD00231572
• PubChem SID: 162046384
• PubChem CID: 1478856

CALCULATED PROPERTIES

• Acid pKa: 18.717152
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8174469
• LogD (pH = 7.4): 0.8195024
• Log P: 0.81952864
• Molar Refractivity: 49.5723 cm^3
• Polarizability: 18.245478 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%