3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

Base Information

• Chemical Name: 3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid
• CAS No.: 7338-78-5
• Molecular Formula: C₆H₇N₃O₃S
• Molecular Weight: 201.206
• Hs Code.: 2933699090
• European Community (EC) Number: 846-369-9
• DSSTox Substance ID: DTXSID00362897
• ChEMBL ID: CHEMBL1363181
• Mol file: 7338-78-5.mol

Synonyms:7338-78-5;3-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid;3-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)propanoic acid;3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-yl)-propionic acid;3-(3-Mercapto-5-oxo-4,5-dihydro-[1,2,4]triazin-6-yl)-propionic acid;MFCD00710858;3-(5-oxo-3-sulfanyl-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid;3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-yl)propionic acid;MLS000100434;Oprea1_106910;SCHEMBL5791378;CHEMBL1363181;DTXSID00362897;HMS1656C15;HMS2250G12;3-(5-Oxo-3-sulfanyl-2,5-dihydro-1,2,4-triazin-6-yl)propanoic acid;BBL010071;STK610098;STK801429;STL301436;AKOS000114801;AKOS005545562;AKOS005612980;AKOS025119012;SB73420;SMR000015735;VS-02308;CS-0218393;EU-0002060;EN300-00837;AB00674530-01;SR-01000107000;J-510770;SR-01000107000-1;Z56823004;F2111-0012;3-(5-hydroxy-3-sulfanyl-1,2,4-triazin-6-yl)propanoic acid;(R)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLICACIDAMIDE;6-[2-Carboxyethyl]-3-mercapto-5-oxo-2,5-dihydro-1,2,4-triazine;2,3,4,5-Tetrahydro-5-oxo-3-thioxo-1,2,4-triazine-6-propanoic acid;3-(3-mercapto-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid;3-(5-Oxo-3-sulfanyl-2,5-dihydro-1,2,4-triazin-6-yl)propanoic acid #;3-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoicacid;3-(5-oxo-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

Chemical Property of 3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

Chemical Property:

• PSA: 130.93000
• Density: 1.74g/cm³
• LogP: -0.15530
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.02081227
• Heavy Atom Count: 13
• Complexity: 300

Purity/Quality:

99%min ^*data from raw suppliers

3-(5-oxo-3-sulfanyl-2,5-dihydro-1,2,4-triazin-6-yl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(=O)O)C1=NNC(=S)NC1=O

Technology Process of 3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic acid

There total 3 articles about 3-(5-Oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanoic 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: 48.0%

diethyl 2-ketoglutarate (5965-53-7) + thiosemicarbazide (79-19-6) → 6-(β-Carboxy-ethyl)-3-thiono-5-oxo-2,3,4,5-tetrahydro-1,2,4-triazin (7338-78-5)

Guidance literature:

diethyl 2-ketoglutarate; thiosemicarbazide; With hydrogenchloride; In ethanol; water; at 20 ℃; for 18h; Acidic conditions;

With potassium hydroxide; In ethanol; water; for 2h; Heating / reflux; Alkaline conditions;

With hydrogenchloride; In ethanol; water; pH=1; Acidic conditions;

Reference yield:

→ 3-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-yl)-propionic acid (7338-78-5)

Guidance literature:

/BRN= 784790/, NaOEt;

DOI:10.1021/jm00228a024

Reference yield:

→ 3-(2-Mercapto-6-azauracilyl-(5))-propionsaeure (7338-78-5)

Guidance literature:

α-Thiosemicarbazono-glutarsaeure, sd. wss. KOH, 3h;

upstream raw materials:

diethyl 2-ketoglutarate

thiosemicarbazide

Refernces