7-chloro-5H,6H-imidazo[1,2-a]pyrimidin-5-one

• ChemBase ID: 292033
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: ClC1=Nc2nccn2C(=O)C1
• Canonical SMILES: ClC1=Nc2n(C(=O)C1)ccn2
• InChI: InChI=1S/C6H4ClN3O/c7-4-3-5(11)10-2-1-8-6(10)9-4/h1-2H,3H2
• InChIKey: MLTKXLFRYRSOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5H,6H-imidazo[1,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-chloro-6H-imidazo[1,2-a]pyrimidin-5-one
• Synonyms: 7-Chloroimidazo[1,2-a]pyrimidin-5(1H)-one

Database IDs

• CAS Number: 57473-33-3
• MDL Number: MFCD14706869
• PubChem SID: 180677564
• PubChem CID: 72206615

CALCULATED PROPERTIES

• Acid pKa: 11.542721
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47290465
• LogD (pH = 7.4): 0.4728745
• Log P: 0.47290576
• Molar Refractivity: 40.6466 cm^3
• Polarizability: 14.68795 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%