4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester

Base Information

• Chemical Name: 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester
• CAS No.: 778-97-2
• Molecular Formula: C9H13N3O2S
• Molecular Weight: 227.287
• Hs Code.: 29335990
• European Community (EC) Number: 671-057-2
• NSC Number: 122026
• DSSTox Substance ID: DTXSID00228424
• Nikkaji Number: J3.019.834D
• Wikidata: Q72472358
• Mol file: 778-97-2.mol

Synonyms:778-97-2;4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester;Ethyl 4-amino-2-(ethylthio)pyrimidine-5-carboxylate;ethyl 4-amino-2-ethylsulfanylpyrimidine-5-carboxylate;4-Amino-5-carbethoxy-2-ethylmercaptopyrimidine;4-Amino-2-ethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester;Ethyl 4-amino-2-(ethylthio)-5-pyrimidinecarboxylate;ethyl 4-amino-2-ethylsulfanyl-pyrimidine-5-carboxylate;5-Pyrimidinecarboxylic acid, 4-amino-2-(ethylthio)-, ethyl ester;MFCD00047375;4-amino-2-ethylthio-5-pyrimidinecarboxylic acid ethyl ester;NSC122026;SCHEMBL1991090;DTXSID00228424;4-Amino-2-ethylthio-5-pyrimidine carboxylic acid ethyl ester;HMS3472J10;AMY11038;AKOS000884663;CCG-165040;NSC 122026;NSC-122026;SB58095;AC-26620;AS-37689;A9835;CS-0001419;FT-0632948;Ethyl 2-Ethylthio-4-Aminopyrimidine-5-Carboxylate;J-520962;Z24688044;4-amino-2-(ethylthio)-5-pyrimidinecarboxylic ethyl ester;4-amino-2-(ethylthio)-5-pyrimidinecarboxylicethyl ester;4-amino-2-(ethylthio)-5-pyrimidinecarboxylic acidethyl ester;4-amino-2-ethylsulfanylpyrimidine-5-carboxylic acid ethyl ester

Chemical Property of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester

Chemical Property:

• Appearance/Colour: White Crystalline Solid
• Vapor Pressure: 5.97E-06mmHg at 25°C
• Melting Point: 104-106 °C
• Refractive Index: 1.575
• Boiling Point: 379.2 °C at 760 mmHg
• Flash Point: 183.1 °C
• PSA: 103.40000
• Density: 1.27 g/cm³
• LogP: 1.92870
• Storage Temp.: 2-8°C
• Solubility.: Chloroform
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 227.07284784
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

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

4-Amino-5-carbethoxy-2-ethylmercaptopyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN=C(N=C1N)SCC

Technology Process of 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester

There total 2 articles about 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester 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:

methanol (67-56-1) + ethyl (ethoxymethylene)cyanoacetate (42466-67-1,42466-69-3) → ethyl 4-amino-2-(ethylthio)pyrimidine-5-carboxylate (778-97-2)

Guidance literature:

Reference yield:

methanol (67-56-1) + ethyl (ethoxymethylene)cyanoacetate (42466-67-1,42466-69-3) → 3-(S-ethyl-isothioureido)-2-cyano-acrylic acid ethyl ester + ethyl 4-amino-2-(ethylthio)pyrimidine-5-carboxylate (778-97-2)

Guidance literature:

Reference yield: 93.0%

ethyl 4-amino-2-(ethylthio)pyrimidine-5-carboxylate (778-97-2) → ethyl 4-aminopyrimidine-5-carboxylate (65195-35-9)

Guidance literature:

With triethylsilane; palladium 10% on activated carbon; In tetrahydrofuran; at 0 - 20 ℃; for 6h; chemoselective reaction;

DOI:10.1021/ol2026813

upstream raw materials:

methanol

ethyl (ethoxymethylene)cyanoacetate

Downstream raw materials:

5-carboxylcytosine

ethyl cytosine-5-carboxylate

(2-ethylmercapto-4-amino-pyrimidin-5-yl)-methanol

5-hydroxymethylcytosine