5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-

Base Information

• Chemical Name: 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-
• CAS No.: 23945-50-8
• Deprecated CAS: 321-22-2,857526-84-2,857526-84-2
• Molecular Formula: C5H4 N2 O3 S
• Molecular Weight: 172.164
• Hs Code.: 2933599090
• European Community (EC) Number: 245-948-8
• DSSTox Substance ID: DTXSID6066943
• Nikkaji Number: J236.608H
• ChEMBL ID: CHEMBL5080728
• Mol file: 23945-50-8.mol

Synonyms:23945-50-8;2-Thiouracil-5-carboxylic acid;5-Carboxy-2-thiouracil;5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-;4-Oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid;CHEMBL5080728;EINECS 245-948-8;1,2,3,4-Tetrahydro-4-oxo-2-thioxopyrimidine-5-carboxylic acid;4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid;5-Carboxy-4-hydroxy-2-thiopyrimidine;MFCD00038020;4-Hydroxy-2-mercaptopyrimidine-5-carboxylic Acid;2-AMINOBENZALDEHYDEHCL;SCHEMBL2282306;SCHEMBL9151319;DTXSID6066943;BDBM50580317;AKOS002391698;AKOS015898475;GS-5619;SB57301;CS-0045608;FT-0692567;H10119;4-oxo-2-thioxo-1H-pyrimidine-5-carboxylic acid;A912739;W-202002;4-Oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid;4-Oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylicacid;4-Oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid #

Chemical Property of 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-

Chemical Property:

• Vapor Pressure: 2.65E-09mmHg at 25°C
• Melting Point: 246-247 °C (decomp)
• Boiling Point: 461.2°Cat760mmHg
• PKA: 4.84±0.20(Predicted)
• Flash Point: 232.7°C
• PSA: 122.11000
• Density: 1.74g/cm³
• LogP: 0.16910
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 171.99426317
• Heavy Atom Count: 11
• Complexity: 271

Purity/Quality:

98%min ^*data from raw suppliers

5-Carboxy-2-thiouracil ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Uses -> Biochemical Research
• Canonical SMILES: C1=C(C(=O)NC(=S)N1)C(=O)O
• Uses: 5-Carboxy-2-thiouracil is a possible anti-tumor agent when part of a metal complex.

Technology Process of 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-

There total 4 articles about 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo- 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: 100.0%

Ethyl 4-Hydroxy-2-mercaptopyrimidine-5-carboxylate (38026-46-9) → 4-Hydroxy-2-mercaptopyrimidine-5-carboxylic Acid (23945-50-8)

Guidance literature:

With potassium hydroxide; In ethanol; water; Heating;

DOI:10.1021/jo00200a050

Reference yield:

ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxilate (38026-46-9) → 5-carboxy-2-thio-uracil (23945-50-8)

Guidance literature:

With sulfuric acid;

Reference yield:

→ 5-carboxy-2-thio-uracil (23945-50-8)

Guidance literature:

With sulfuric acid;

upstream raw materials:

ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxilate

Ethyl 4-Hydroxy-2-mercaptopyrimidine-5-carboxylate

Refernces

• 1、 -. "Novel thiouracil derivatives and metal surface-treating agent comprising thereof". . . Retrieved 2008/06/13.