1-(pyridin-4-yl)imidazolidin-2-one

• ChemBase ID: 812452
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N1(C(=O)NCC1)c1ccncc1
• Canonical SMILES: O=C1NCCN1c1ccncc1
• InChI: InChI=1S/C8H9N3O/c12-8-10-5-6-11(8)7-1-3-9-4-2-7/h1-4H,5-6H2,(H,10,12)
• InChIKey: HKCFTGZESMCKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)imidazolidin-2-one
• IUPAC Traditional name: 1-(pyridin-4-yl)imidazolidin-2-one
• Synonyms: 1-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE

Database IDs

• CAS Number: 52210-90-9

CALCULATED PROPERTIES

• Acid pKa: 15.584806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45990506
• LogD (pH = 7.4): -0.4245196
• Log P: -0.42404458
• Molar Refractivity: 43.4844 cm^3
• Polarizability: 16.573784 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%