2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

• ChemBase ID: 153116
• Molecular Formular: C21H22Cl3N3O
• Molecular Mass: 438.77788
• Monoisotopic Mass: 437.08284538
• SMILES: CCCN(CCC)C(=O)Cc1c(nc2n1cc(cc2Cl)Cl)c1ccc(cc1)Cl
• Canonical SMILES: CCCN(C(=O)Cc1c(nc2n1cc(Cl)cc2Cl)c1ccc(cc1)Cl)CCC
• InChI: InChI=1S/C21H22Cl3N3O/c1-3-9-26(10-4-2)19(28)12-18-20(14-5-7-15(22)8-6-14)25-21-17(24)11-16(23)13-27(18)21/h5-8,11,13H,3-4,9-10,12H2,1-2H3
• InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
• IUPAC Traditional name: 2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide
• Synonyms: N,N-Dipropyl-2-(4-chlorophenyl)-6,8-dichloro-imidazo[1,2-a]pyridine-3-acetamide; CB 34

Database IDs

• CAS Number: 193979-75-8
• MDL Number: MFCD04040063
• PubChem SID: 162247256; 24278330
• PubChem CID: 6603782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5266786
• LogD (pH = 7.4): 5.5611205
• Log P: 5.5615788
• Molar Refractivity: 116.4609 cm^3
• Polarizability: 45.82043 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble26 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... BZRAP1(9256)rat ... Tspo(24230)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C21H22N3Cl3O

DETAILS

Sigma Aldrich - C6862

Biochem/physiol Actions
Selective high affinity ligand at peripheral benzo-diazepine receptors.