2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile

• ChemBase ID: 164255
• Molecular Formular: C15H9Cl2N3
• Molecular Mass: 302.15806
• Monoisotopic Mass: 301.01735266
• SMILES: c1cc(cn2c1nc(c2CC#N)c1ccc(cc1)Cl)Cl
• Canonical SMILES: N#CCc1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H9Cl2N3/c16-11-3-1-10(2-4-11)15-13(7-8-18)20-9-12(17)5-6-14(20)19-15/h1-6,9H,7H2
• InChIKey: PAPIVHGHEPOCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
• IUPAC Traditional name: 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
• Synonyms: {6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl}acetonitrile; 6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-acetonitrile

Database IDs

• CAS Number: 82626-72-0
• PubChem SID: 162258390
• PubChem CID: 13068193

CALCULATED PROPERTIES

• Acid pKa: 12.85477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4244387
• LogD (pH = 7.4): 3.6133287
• Log P: 3.6164126
• Molar Refractivity: 80.4746 cm^3
• Polarizability: 31.491083 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - C365630

An intermediate for the synthesis of Alpidem.