2-Thiouric acid

Base Information

• Chemical Name: 2-Thiouric acid
• CAS No.: 15986-31-9
• Molecular Formula: C5H4 N4 O2 S
• Molecular Weight: 184.178
• Hs Code.: 2933990090
• European Community (EC) Number: 240-119-7
• NSC Number: 22716
• UNII: 37W3JKB4JA
• DSSTox Substance ID: DTXSID00166751
• Nikkaji Number: J219.924F
• Wikidata: Q27455804
• ChEMBL ID: CHEMBL3818787
• Mol file: 15986-31-9.mol

Synonyms:2-mercapto-6,8-dioxypurine;2-thiouric acid

Chemical Property of 2-Thiouric acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 7.49±0.20(Predicted)
• Flash Point: °C
• PSA: 129.39000
• Density: 1.88g/cm³
• LogP: -0.39790
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 184.00549656
• Heavy Atom Count: 12
• Complexity: 334

Purity/Quality:

99% ^*data from raw suppliers

2,3,7,9-tetrahydro-2-thioxo-1H-Purine-6,8-dione 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C12=C(NC(=O)N1)NC(=S)NC2=O

Technology Process of 2-Thiouric acid

There total 3 articles about 2-Thiouric acid 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: 78.0%

4,5-diamino-6-hydroxy-2-thiopyrimidine (1004-76-8) + urea (57-13-6) → 2-Mercapto-7,9-dihydro-1H-purine-6,8-dione (15986-31-9)

Guidance literature:

With sodium acetate; at 220 ℃; for 0.75h;

DOI:10.1021/jm950876u

Reference yield:

urea (57-13-6) → 2-thio-6,8-dioxopurine (15986-31-9)

Guidance literature:

at 170 - 180 ℃;

Reference yield:

5,6-diamino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (1004-76-8) + urea (57-13-6) → 2-thio-6,8-dioxopurine (15986-31-9)

Guidance literature:

DOI:10.1021/jo01085a009

upstream raw materials:

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

urea

4,5-diamino-6-hydroxy-2-thiopyrimidine

Downstream raw materials:

(8-chloro-2-methylsulfanyl-7⁽⁹⁾H-purin-6-yl)-(2-chloro-phenyl)-amine

(8-chloro-2-methylsulfanyl-7(9)H-purin-6-yl)-dimethyl-amine

8-chloro-2-methylsulfanyl-1,7-dihydro-purine-6-thione

2,6-dithiouric acid

Refernces