2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-bis(2H7)propylacetamide

• ChemBase ID: 159740
• Molecular Formular: C21H23Cl2N3O
• Molecular Mass: 404.33282
• Monoisotopic Mass: 403.12181773
• SMILES: c1c(cn2c(c1)nc(c2CC(=O)N(CCC)CCC)c1ccc(cc1)Cl)Cl
• Canonical SMILES: CCCN(C(=O)Cc1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl)CCC
• InChI: InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3
• InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-bis(^2H₇)propylacetamide
• IUPAC Traditional name: 2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-bis(^2H₇)propylacetamide
• Synonyms: 6-Chloro-2-(4-chlorophenyl)-N,N-(dipropyl-14)-imidazo[1,2-a]pyridine-3-acetamide; SL 80.0342-00-d14; Alpidem-d14

Database IDs

• PubChem SID: 162253875
• PubChem CID: 46780130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7436113
• LogD (pH = 7.4): 4.954002
• Log P: 4.9575343
• Molar Refractivity: 111.6561 cm^3
• Polarizability: 43.907253 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 122-124°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A575562

A labelled peripheral benzodiazepine GABAA receptor ligand, a new anxiolytic.

REFERENCES

• Min, D., et al.: Pharmacotherapy, 12, 68 (1992)
• Rothwell, C., et al.: J. Toxicol. Sci., 27, 35 (1992)
• Gonzalez-Diaz, H., et al.: Bioorg. Med. Chem. Lett., 15, 1651 (1992)
• Boelsterli, U., et al.: Curr. Drug Metab., 7, 715 (1992)
• Rietjens, I., et al.: C