Einecs 213-722-8

Base Information

• Chemical Name: Einecs 213-722-8
• CAS No.: 1004-40-6
• Deprecated CAS: 106651-79-0,197175-00-1,333-57-3
• Molecular Formula: C4H5N3OS
• Molecular Weight: 143.169
• Hs Code.: 2933599090
• European Community (EC) Number: 256-038-5
• DSSTox Substance ID: DTXSID20962833
• Mol file: 1004-40-6.mol

Synonyms:42985-76-2;EINECS 213-722-8;Uracil, 6-amino-2-thio- (VAN);EINECS 256-038-5;AI3-23490;4(3H)-Pyrimidinone,6-amino-2,5-dihydro-2-thioxo-;DTXSID20962833;LS-158554;6-Imino-2-sulfanyl-5,6-dihydropyrimidin-4-ol;6-imino-2-thioxo-2,5-dihydro-4(3h)-pyrimidinone

Chemical Property of Einecs 213-722-8

Chemical Property:

• Appearance/Colour: White Solid
• Melting Point: >300 °C
• Refractive Index: 1.7490 (estimate)
• Boiling Point: 454.7 °C at 760 mmHg
• PKA: 7.92±0.20(Predicted)
• Flash Point: 228.8 °C
• PSA: 110.83000
• Density: 1.56 g/cm³
• LogP: 0.63430
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Water Solubility.: 256.3mg/L(25 oC)
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 143.01533297
• Heavy Atom Count: 9
• Complexity: 198

Purity/Quality:

99.5% ^*data from raw suppliers

6-Amino-2-thiouracil 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(=NC(=S)NC1=O)N

Technology Process of Einecs 213-722-8

There total 9 articles about Einecs 213-722-8 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: 94.0%

thiourea (17356-08-0) + ethyl 2-cyanoacetate (105-56-6) → 4-aminothiouracil (1004-40-6)

Guidance literature:

With sodium ethanolate; In ethanol; at 78 ℃; for 4h;

DOI:10.1016/j.bmcl.2019.126807

Reference yield: 93.0%

thiourea (17356-08-0) + ethyl 2-cyanoacetate (105-56-6) → 6-amino-2-thioxo-1,2-dihydro-4(3H)-pyrimidinone (1004-40-6)

Guidance literature:

With sodium ethanolate; In ethanol; for 2h; Heating;

DOI:10.1002/(SICI)1521-3765(20000317)6:6<971::AID-CHEM971>3.0.CO;2-0

Reference yield: 91.7%

thiourea (17356-08-0) + ethyl 2-cyanoacetate (105-56-6) → 6-Amino-2-thiouracil (1004-40-6)

Guidance literature:

With sodium methylate; In ethanol; for 4.5h; Reflux;

upstream raw materials:

thiourea

ethyl 2-cyanoacetate

ethyl cyanoformate

6-amino-1-benzyl-2-thioxo-4(3H)-pyrimidinone

Downstream raw materials:

5,6-diamino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

6-amino-2-benzylthio-3,4-dihydropyrimidin-4-one

(4-amino-6-oxo-1,6-dihydro-pyrimidin-2-ylmercapto)-acetic acid

5,7-dimethyl-4-oxo-2-thio-1,2,3,4-tetrahydropyrido<2,3-d>pyrimidine

Refernces

• 1、 Mamaghani, Manouchehr,Taati, Zahra,Rasoulian, Mona,Yousefizad, Javad,Toraji, Nooshin,Mohsenimehr, Mona,Nia, Roghayeh Hossein. "[γ-Fe2O3@HAp-SO3H] an efficient nanocatalyst for the synthesis of highly functionalised 2-thioxopyrido[2,3-d]pyrimidines". . p. 29 - 34. Retrieved 2016.
• 2、 Taylor,Cheng. "-". . p. 148,149. Retrieved 1960.
• 3、 -. "Preparation method of prodrug intermediate of thymidine phosphorylase inhibitor". Paragraph 0041; 0043-0044; 0049-0052; 0057-0060; 0065-0068. . Retrieved 2021/04/14.
• 4、 -. "Pyrimidinone derivative, preparation method thereof and application thereof in resisting mycobacterium tuberculosis infection". Paragraph 0148-0150. . Retrieved 2020/11/25.