4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde

Base Information

• Chemical Name: 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde
• CAS No.: 33097-11-9
• Molecular Formula: C6H4Cl2N2OS
• Molecular Weight: 223.083
• Hs Code.: 2933599090
• European Community (EC) Number: 803-643-2
• DSSTox Substance ID: DTXSID10404898
• Nikkaji Number: J1.378.959B
• Wikidata: Q72466973
• Mol file: 33097-11-9.mol

Synonyms:33097-11-9;4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde;4,6-dichloro-2-methylsulfanyl-pyrimidine-5-carbaldehyde;4,6-Dichloro-2-(methylthio)-5-pyrimidinecarbaldehyde;4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde;4,6-DICHLORO-2-(METHYLTHIO)-5-FORMYLPYRIMIDINE;MFCD00194954;4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde;4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde;4,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXALDEHYDE;4,6-Dichloro-2-(methylthio)-pyrimidine-5-carbaldehyde;C6H4Cl2N2OS;4,6-Dichloro-2-(methylthio)-5-pyrimidinecarboxaldehyde;5-Pyrimidinecarboxaldehyde, 4,6-dichloro-2-(methylthio)-;SCHEMBL164631;2-(Methylthio)-4,6-dichloropyrimidine-5-carboxaldehyde;DTXSID10404898;MRHGOAKYYORQGQ-UHFFFAOYSA-N;AMY29029;AKOS002391481;AB04669;AC-7347;CS-W002507;AS-18303;SY005834;FT-0666590;A22234;EN300-156147;W-202360;2-methylsulfanyl-4,6-dichloropyrimidine-5-carbaldehyde;2,4-DICHLORO-5-FORMYL-2-(METHYLTHIO)PYRIMIDINE;4 pound not6-Dichloro-2-(methylthio)-5-formylpyrimidine;4,6-dichloro-2-methylsulfanyl-pyrimidine-5-carbaldenyde;4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxaldehyde, 97%

Chemical Property of 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde

Chemical Property:

• Appearance/Colour: Pale Yellow Solid
• Vapor Pressure: 0.000199mmHg at 25°C
• Melting Point: 82-84°C
• Refractive Index: 1.616
• Boiling Point: 327.7 °C at 760 mmHg
• PKA: -6.47±0.39(Predicted)
• Flash Point: 152 °C
• PSA: 68.15000
• Density: 1.57 g/cm³
• LogP: 2.31780
• Storage Temp.: -20?C Freezer
• Solubility.: Chloroform, Ether, Ethyl Acetate
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 221.9421393
• Heavy Atom Count: 12
• Complexity: 160

Purity/Quality:

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

4,6-Dichloro-2-(methylthio)-5-formylpyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC(=C(C(=N1)Cl)C=O)Cl
• Uses: 4,6-Dichloro-2-(methylthio)-5-formylpyrimidine (cas# 33097-11-9) is a compound useful in organic synthesis.

Technology Process of 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde

There total 6 articles about 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde 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: 75.0%

→ 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxyaldehyde (33097-11-9)

Guidance literature:

With trichlorophosphate; at 0 ℃; for 1h;

at 0 - 20 ℃; for 3.5h; Reflux;

Reference yield: 62.0%

4,6-dihydroxy-2-methylmercaptopyrimidine (1979-98-2) → 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxyaldehyde (33097-11-9)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 1h;

DOI:10.1016/j.expneurol.2020.113387

Reference yield: 61.0%

2,4-dihydroxy-2-methylmercaptopyrimidine (zwitterionic form) (1979-98-2) → 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxyaldehyde (33097-11-9)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; In Trichloroethylene; at 5 - 20 ℃;

2,4-dihydroxy-2-methylmercaptopyrimidine (zwitterionic form); In Trichloroethylene; at 80 ℃;

upstream raw materials:

2,4-dihydroxy-2-methylmercaptopyrimidine (zwitterionic form)

N,N-dimethyl-formamide

4,6-dihydroxy-2-methylmercaptopyrimidine

2-Thiobarbituric acid

Downstream raw materials:

4-chloro-2-methylsulfanyl-8-(4-trifluoromethyl-phenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

4-chloro-2-methylsulfanyl-8-(2,4-difluoro-phenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

(6-chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester

4-chloro-6-(2,4-dichlorobenzylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde

Refernces

• 1、 Cheong, Chan Seong,Han, Se Hee,Hwang, Onyou,Kim, Dong Jin,Kim, Hye Ri,Lee, Ji Ae,Shin, Nari,Son, Hyo Jin. "A novel pyrazolo [3,4-d] pyrimidine, KKC080106, activates the Nrf2 pathway and protects nigral dopaminergic neurons". . . Retrieved 2020/07/03.
• 2、 -. "HETEROARYL DERIVATIVE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSTION FOR PREVENTING OR TREATING DISEASES ASSOCIATED WITH PI3 KINASES, CONTAINING SAME AS ACTIVE INGREDIENT". Paragraph 0797-0799; 0995-0997. . Retrieved 2018/04/26.