1-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)ethan-1-one

• ChemBase ID: 167072
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: c1c(cc(c(c1)C(=O)Cc1[nH]ccn1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Cc1ncc[nH]1
• InChI: InChI=1S/C11H8Cl2N2O/c12-7-1-2-8(9(13)5-7)10(16)6-11-14-3-4-15-11/h1-5H,6H2,(H,14,15)
• InChIKey: QVIVQEVJZWBMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-2-(1H-imidazol-2-yl)ethanone
• Synonyms: 1-(2,4-Dichlorophenyl)-2-(1H-imidazol-2-yl)ethanone; 2',4'-Dichloro-2-imidazole Acetophenone

Database IDs

• CAS Number: 252950-14-4
• PubChem SID: 162261205
• PubChem CID: 22142718

CALCULATED PROPERTIES

• Acid pKa: 11.341096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1108768
• LogD (pH = 7.4): 2.7882874
• Log P: 2.8323975
• Molar Refractivity: 63.2243 cm^3
• Polarizability: 24.282461 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D434830

Intermediate in the preparation of glycogen synthase kinase-3 (GSK-3) inhibitors.

REFERENCES

• Wang., et al.: Anal. BioChem., 220, 397 (1994)