Citco

Base Information

• Chemical Name: Citco
• CAS No.: 338404-52-7
• Molecular Formula: C₁₉H₁₂Cl₃N₃OS
• Molecular Weight: 436.749
• European Community (EC) Number: 636-492-4
• UNII: D77H8321PB
• DSSTox Substance ID: DTXSID4040761
• Pharos Ligand ID: U4L2JV15DSFZ
• ChEMBL ID: CHEMBL458603
• Mol file: 338404-52-7.mol

Synonyms:6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime;6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde-O-(3,4-dichlorobenzyl)oxime;CITCO cpd

Chemical Property of Citco

Chemical Property:

• Refractive Index: 1.697
• Boiling Point: °Cat760mmHg
• PKA: 4.05±0.40(Predicted)
• Flash Point: °C
• PSA: 67.13000
• Density: 1.48g/cm³
• LogP: 6.57370
• Storage Temp.: −20°C
• Solubility.: DMSO: 28 mg/mL, soluble
• XLogP3: 7.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 434.976666
• Heavy Atom Count: 27
• Complexity: 520

Purity/Quality:

98%,99%, ^*data from raw suppliers

CITCO ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl
• Isomeric SMILES: C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl
• Uses: CITCO has been used for the activation of mouse constitutive androstane receptor (CAR) and human CAR.

Technology Process of Citco

There total 6 articles about Citco which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 40.0%

O-[(3,4-dichlorophenyl)methyl]hydroxylamine (84772-12-3) + 5-Formyl-6-p-chlorophenylimidazo<2,1-b>thiazole (82588-41-8) → (E)-6-(4-chlorophenyl)imidazo[2,1-b]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl) oxime (338404-52-7)

Guidance literature:

With acetic acid; In ethanol; at 70 ℃; for 16h; Reagent/catalyst; Solvent; Temperature; stereoselective reaction;

DOI:10.1016/j.tet.2020.131886

Reference yield: 23.0%

→ (E)-6-(4-chlorophenyl)imidazo[2,1-b]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl) oxime (338404-52-7)

Guidance literature:

With acetic acid; In ethanol; Reflux; Inert atmosphere;

Reference yield:

(E)-6-(4-chlorophenyl)imidazo[2,1-b]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl) oxime (338404-52-7) → (Z)-6-(4-chlorophenyl)imidazo[2,1-b]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime (338404-52-7)

Guidance literature:

In acetone; at 20 ℃; Solvent; Concentration; Kinetics;

DOI:10.1016/j.tet.2020.131886

upstream raw materials:

6-(4'-chlorophenyl)imidazo<2,1-b>thiazole

4-chlorobenzoylmethyl bromide

O-[(3,4-dichlorophenyl)methyl]hydroxylamine

5-Formyl-6-p-chlorophenylimidazo<2,1-b>thiazole

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