Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)

Base Information

• Chemical Name: Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)
• CAS No.: 22624-54-0
• Molecular Formula: C12H10 N2 O4 S2
• Molecular Weight: 310.35
• Hs Code.: 2934999090
• European Community (EC) Number: 623-647-6
• DSSTox Substance ID: DTXSID20384339
• Nikkaji Number: J655.766J
• Mol file: 22624-54-0.mol

Synonyms:22624-54-0;Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate);ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate;Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)(2E,2'E)-bis(2-cyanoacetate);HMS1661P17;starbld0005759;DTXSID20384339;SLORFIRBIOJAPR-UHFFFAOYSA-N;CCG-52411;AKOS004903247;AKOS015913452;FT-0624820;J-014785;SR-01000641649-1;1,3-Dithietane-2,4-diylidenebis(cyanoacetic acid ethyl) ester;Diethyl (2E,2'E)-2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate);Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate), 98%

Chemical Property of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)

Chemical Property:

• Melting Point: 165-168 °C(lit.)
• Boiling Point: 405.1°Cat760mmHg
• Flash Point: 198.8°C
• PSA: 156.66000
• Density: 1.453g/cm³
• LogP: 0.28436
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 310.00819915
• Heavy Atom Count: 20
• Complexity: 537

Purity/Quality:

97% ^*data from raw suppliers

Diethyl 2,2′-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=C1SC(=C(C#N)C(=O)OCC)S1)C#N
• Uses: Diethyl 2,2''-(1,3-Dithietane-2,4-diylidene)bis(cyanoacetate) is used in the synthesis of Olanzapine Thiohydroxymethylidene Impurity (O253795), which is a serotonin (5-HT2) and dopamine (D1/D2) receptor antagonist with anticholinergic activity.

Technology Process of Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)

There total 2 articles about Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate) 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:

→ (2E,2E')-diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(2-cyanoacetate) (22624-54-0)

Guidance literature:

3-Mercapto-acrylnitril 6d, Δ;

DOI:10.1016/0040-4020(72)84047-X

Reference yield:

→ 2,2'-dicyano-2,2'-[1,3]dithietane-2,4-diylidene-bis-acetic acid diethyl ester (22624-54-0)

Guidance literature:

Dinatrium-2-ethoxycarbonyl-2-cyanethylen-dithiolat-(1,1) (2), Chlorkohlensaeureester;

Reference yield: 92.0%

(2E,2E')-diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(2-cyanoacetate) (22624-54-0) + p-Methoxy-cinnamohydrazid (71255-83-9) → 3-Amino-7-(4-methoxy-phenyl)-5-oxo-1-thioxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylic acid ethyl ester (77556-69-5)

Guidance literature:

In ethanol; chloroform; for 0.25h; Heating;

Downstream raw materials:

[6-Amino-5-cyano-4-phenyl-thiopyran-(2E)-ylidene]-cyano-acetic acid ethyl ester

[6-Amino-4-(4-chloro-phenyl)-5-cyano-thiopyran-(2E)-ylidene]-cyano-acetic acid ethyl ester

3-Amino-5-oxo-7-phenyl-1-thioxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylic acid ethyl ester

3-Amino-7-(4-methoxy-phenyl)-5-oxo-1-thioxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-2-carboxylic acid ethyl ester