2-Mercapto-4,6-dimethylnicotinonitrile

Base Information

• Chemical Name: 2-Mercapto-4,6-dimethylnicotinonitrile
• CAS No.: 54585-47-6
• Molecular Formula: C8H8 N2 S
• Molecular Weight: 164.231
• Hs Code.: 2933399090
• European Community (EC) Number: 949-273-6,676-517-6
• DSSTox Substance ID: DTXSID00203014
• Nikkaji Number: J525.954A
• ChEMBL ID: CHEMBL4864031
• Mol file: 54585-47-6.mol

Synonyms:54585-47-6;2-Mercapto-4,6-dimethylnicotinonitrile;4,6-dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile;3-CYANO-4,6-DIMETHYL-2-MERCAPTOPYRIDINE;4,6-dimethyl-2-sulfanylpyridine-3-carbonitrile;4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile;3-Pyridinecarbonitrile, 1,2-dihydro-4,6-dimethyl-2-thioxo-;4,6-Dimethyl-2-mercaptopyridine-3-carbonitrile;4,6-dimethyl-2-mercaptonicotinonitrile;1,2-Dihydro-4,6-dimethyl-2-thioxo-3-pyridinecarbonitrile;CHEMBL4864031;MFCD00051684;4,6-dimethyl-2-sulfanylidene-1,2-dihydropyridine-3-carbonitrile;Pyridine-3-carbonitrile, 1,2-dihydro-4,6-dimethyl-2-thioxo-;Maybridge1_006153;SCHEMBL3985050;SCHEMBL9820043;HMS558P15;DTXSID00203014;HMS1726B01;CCG-1482;sulfanyl-4,6-dimethylnicotinonitrile;BDBM50579439;STK347690;STK505554;AKOS000266836;AKOS000271417;SB52446;2-mercapto-4,6-dimethyl-nicotinonitrile;11L-559S;4,6-Dimethyl-2-sulfanylnicotinonitrile #;AM804028;CS-10684;LS-130368;3-Cyano-4,6-dimethylpyridine-2(1H)-thione;BB 0218369;BB 0242200;CS-0117759;FT-0615545;EN300-10240;4K-009;3-Cyano-2-mercapto-4,6-dimethylpyridine, 98%;4,6-dimethyl-2-sulfanyl-pyridine-3-carbonitrile;Z56761422;F1727-0219;4,6-DIMETHYL-2-THIOXO-1,2-DIHYDRO-PYRIDINE-3-CARBONITRILE

Chemical Property of 2-Mercapto-4,6-dimethylnicotinonitrile

Chemical Property:

• Vapor Pressure: 0.0225mmHg at 25°C
• Melting Point: 274°C (dec.)
• Boiling Point: 249.8ºC at 760 mmHg
• PKA: 7.82±0.70(Predicted)
• Flash Point: 104.9ºC
• PSA: 75.48000
• Density: 1.21g/cm3
• LogP: 1.85878
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.04081944
• Heavy Atom Count: 11
• Complexity: 314

Purity/Quality:

97% ^*data from raw suppliers

4,6-dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=S)N1)C#N)C

Technology Process of 2-Mercapto-4,6-dimethylnicotinonitrile

There total 6 articles about 2-Mercapto-4,6-dimethylnicotinonitrile 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: 98.0%

Cyanothioacetamide (7357-70-2) + acetylacetone (123-54-6,81235-32-7) → 4,6-Dimethyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile (54585-47-6)

Guidance literature:

With triethylamine; In ethanol; for 1h; Ambient temperature;

DOI:10.1007/BF00764710

Reference yield: 98.0%

(3E)-4-morpholin-4-yl-pent-3-en-2-one (63913-42-8) + Cyanothioacetamide (7357-70-2) → 4,6-Dimethyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile (54585-47-6)

Guidance literature:

In water; acetic acid; for 3h; Heating;

DOI:10.1002/jhet.5570300609

Reference yield: 72.0%

Cyanothioacetamide (7357-70-2) + 1-(prop-1-en-2-yl)pyrrolidine (74701-66-9) + acetaldehyde (75-07-0,9002-91-9) → 4,6-Dimethyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile (54585-47-6)

Guidance literature:

Cyanothioacetamide; acetaldehyde; With triethylamine; In ethanol; at 20 ℃; for 0.25h;

1-(prop-1-en-2-yl)pyrrolidine; In ethanol; for 25h;

DOI:10.1134/S1070363215080083

upstream raw materials:

Cyanothioacetamide

acetylacetone

(3E)-4-morpholin-4-yl-pent-3-en-2-one

1-(prop-1-en-2-yl)pyrrolidine

Downstream raw materials:

3-Amino-4,6-dimethyl-thieno<2,3-b>pyridin-2-carbonitril

ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

3-amino-2-carboxylic acid-4,6-dimethylthieno[2,3-b]pyridine

3-amino-4,6-dimethyl-2-benzoylthieno<2,3-b>pyridine