2,4,6-Trichloropyrimidine-5-carboxylic acid

Base Information

• Chemical Name: 2,4,6-Trichloropyrimidine-5-carboxylic acid
• CAS No.: 93416-51-4
• Molecular Formula: C5HCl3N2O2
• Molecular Weight: 227.434
• Hs Code.: 2933599090
• European Community (EC) Number: 866-853-3
• DSSTox Substance ID: DTXSID10602251
• Wikidata: Q82499228
• Mol file: 93416-51-4.mol

Synonyms:2,4,6-Trichloropyrimidine-5-carboxylic acid;93416-51-4;TRICHLOROPYRIMIDINE-5-CARBOXYLIC ACID;MFCD09909820;5-carboxy-2,4,6-trichloropyrimidine;5-PYRIMIDINECARBOXYLIC ACID, 2,4,6-TRICHLORO-;5-Pyrimidinecarboxylic acid,2,4,6-trichloro-;2,4,6-TRICHLOROPYRIMIDINE-5-CARBOXYLICACID;SCHEMBL1989330;DTXSID10602251;WYOSARQXNFQQIG-UHFFFAOYSA-N;AMY11528;AKOS016015046;trichloro-pyrimidine-5-carboxylic acid;AB55015;s11303;AS-65675;SY140178;DB-079557;CS-0045860;EN300-107738;Z1269199896

Chemical Property of 2,4,6-Trichloropyrimidine-5-carboxylic acid

Chemical Property:

• Boiling Point: 339.4±37.0 °C(Predicted)
• PKA: -0.31±0.32(Predicted)
• PSA: 63.08000
• Density: 1.830±0.06 g/cm3(Predicted)
• LogP: 2.13500
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 225.910360
• Heavy Atom Count: 12
• Complexity: 180

Purity/Quality:

98% ^*data from raw suppliers

2,4,6-Trichloropyrimidine-5-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(N=C(N=C1Cl)Cl)Cl)C(=O)O
• Uses: 2,4,6-Trichloropyrimidine-5-carboxylic Acid is used in preparation of substituted Me Pyrazolopyrimidinone and Me Imidazopyrazinone compounds as PDE1 inhibitors.

Technology Process of 2,4,6-Trichloropyrimidine-5-carboxylic acid

There total 4 articles about 2,4,6-Trichloropyrimidine-5-carboxylic 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: 49.0%

2,4,6-trichloropyrimidine (3764-01-0) + carbon dioxide (124-38-9,18923-20-1) → 2,4,6-trichloropyrimidine-5-carboxylic acid (93416-51-4)

Guidance literature:

2,4,6-trichloropyrimidine; With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -78 ℃;

carbon dioxide; In tetrahydrofuran; at 20 ℃; for 1h;

With hydrogenchloride; In tetrahydrofuran; water;

Reference yield:

2,4,6-trichloropyrimidine-5-carbaldehyde (50270-27-4) → 2,4,6-trichloropyrimidine-5-carboxylic acid (93416-51-4)

Guidance literature:

With sulfur trioxide; In diethyl ether; sulfuric acid;

Reference yield:

5-methyl-2,4,6-trichloropyrimidine (1780-36-5) → 2,4,6-trichloropyrimidine-5-carboxylic acid (93416-51-4)

Guidance literature:

With sulfur trioxide; In diethyl ether;

upstream raw materials:

2,4,6-trichloropyrimidine-5-carbaldehyde

5-methyl-2,4,6-trichloropyrimidine

2,4,6-trichloropyrimidine

carbon dioxide

Downstream raw materials:

4-(3-chloro-4-methoxybenzylamino)-2,6-dichloropyrimidine-5-carboxylic acid

4-benzylthio-5-carboxy-2,6-dichloropyrimidine

2,4-dichloro-6-(m-tolylamino)pyrimidine-5-carboxylic acid