4-Chloro-2-(methylthio)quinazoline

Base Information

• Chemical Name: 4-Chloro-2-(methylthio)quinazoline
• CAS No.: 58803-74-0
• Molecular Formula: C9H7ClN2S
• Molecular Weight: 210.68
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50453461
• Wikidata: Q82274607
• Mol file: 58803-74-0.mol

Synonyms:4-CHLORO-2-(METHYLTHIO)QUINAZOLINE;58803-74-0;4-Chloro-2-methylthio-quinazoline;4-chloro-2-methylsulfanylquinazoline;4-CHLORO-2-(METHYLSULFANYL)QUINAZOLINE;Quinazoline, 4-chloro-2-(methylthio)-;SCHEMBL8483152;4-chloro-2-methylthioquinazoline;DTXSID50453461;MFCD07758756;AB42159;AS-36098;CS-0172679;FT-0714890;A914240

Chemical Property of 4-Chloro-2-(methylthio)quinazoline

Chemical Property:

• Boiling Point: 387.7±34.0 °C(Predicted)
• PKA: 0.61±0.30(Predicted)
• PSA: 51.08000
• Density: 1.39±0.1 g/cm3(Predicted)
• LogP: 3.00510
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.0018471
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

97% ^*data from raw suppliers

4-Chloro-2-(methylthio)quinazoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC2=CC=CC=C2C(=N1)Cl

Technology Process of 4-Chloro-2-(methylthio)quinazoline

There total 5 articles about 4-Chloro-2-(methylthio)quinazoline 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: 91.0%

2-methylthioquinazolin-4(3H)-one (54855-81-1) → 4-chloro-2-(methylthio)quinazoline (58803-74-0)

Guidance literature:

With trichlorophosphate; for 1.5h; Heating;

DOI:10.1016/0957-4166(96)00198-X

Reference yield:

4-hydroxy-2-methylthioquinazoline (54855-81-1) → 4-chloro-2-(methylthio)quinazoline (58803-74-0)

Guidance literature:

With N,N-dimethyl-formamide; trichlorophosphate; for 2h; Reflux;

DOI:10.1016/j.ejmech.2011.10.056

Reference yield:

2-thioxo-2,3-dihydro-1H-quinazolin-4-one (13906-09-7) → 4-chloro-2-(methylthio)quinazoline (58803-74-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / aq. NaOH / 3 h / 25 °C

2: 91 percent / POCl₃ / 1.5 h / Heating

With sodium hydroxide; trichlorophosphate;

DOI:10.1016/0957-4166(96)00198-X

upstream raw materials:

2-methylthioquinazolin-4(3H)-one

2-thioxo-2,3-dihydro-1H-quinazolin-4-one

2-mercapto-3,4-dihydro-4-quinazolone

4-hydroxy-2-methylthioquinazoline

Downstream raw materials:

DL 017

(S)-(+)-3-?(4-(2-methoxyphenyl)piperazin-1-yl)methyl-5-methylthio-2,3-dihydroimidazo[1,2-c]quinazoline

(R)-(-)-3-?(4-(2-methoxyphenyl)piperazin-1-yl)methyl-5-methylthio-2,3-dihydroimidazo[1,2-c]quinazoline

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