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

Base Information

• Chemical Name: 2,4,6-Trimethylpyrimidine-5-carboxylic acid
• CAS No.: 108397-75-7
• Molecular Formula: C8H10 N2 O2
• Molecular Weight: 166.1772
• Hs Code.: 2933599090
• European Community (EC) Number: 969-112-3
• DSSTox Substance ID: DTXSID30527351
• Wikidata: Q82396556
• Mol file: 108397-75-7.mol

Synonyms:108397-75-7;2,4,6-TRIMETHYLPYRIMIDINE-5-CARBOXYLIC ACID;2,4,6-Trimethyl-pyrimidine-5-carboxylic acid;5-Pyrimidinecarboxylic acid, 2,4,6-trimethyl- (9CI);trimethylpyrimidine-5-carboxylic acid;SCHEMBL5514920;DTXSID30527351;DRDANIHGQXLGSQ-UHFFFAOYSA-N;MFCD11040459;AKOS012039710;AS-5907;SB55688;CS-0440562;2.4,6-Trimethylpyrimidine-5-Carboxylic Acid;EN300-139620;G23232;2,4,6-TRIMETHYLPYRIMIDINE-5-CARBOXYLICACID;5-Pyrimidinecarboxylic acid,2,4,6-trimethyl-(9ci);Z1013702404

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

Chemical Property:

• Boiling Point: 308.5±37.0 °C(Predicted)
• PKA: 1.04±0.38(Predicted)
• PSA: 63.08000
• Density: 1.210±0.06 g/cm3(Predicted)
• LogP: 1.10000
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.074227566
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NC(=N1)C)C)C(=O)O

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

There total 7 articles about 2,4,6-Trimethylpyrimidine-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: 100.0%

ethyl 2,4,6‐trimethylpyrimidine‐5‐carboxylate (90905-54-7) → 2,4,6-trimethylpyrimidine-5-carboxylic acid (108397-75-7)

Guidance literature:

With sodium hydroxide; In ethanol;

DOI:10.1016/S0960-894X(02)01063-6

Reference yield:

5-(methoxycarbonyl)-2,3,6-trimethylpyrimidine (108169-16-0) → 2,4,6-trimethylpyrimidine-5-carboxylic acid (108397-75-7)

Guidance literature:

5-(methoxycarbonyl)-2,3,6-trimethylpyrimidine; With sodium hydroxide; In methanol; water; at 50 ℃; for 1.5h;

With hydrogenchloride; In methanol; water; at -5 - 2.7 ℃; for 1.5h; pH=1.5;

Reference yield:

tert-butyl 2-acetyl-3-oxobutanoate (91179-57-6) → 2,4,6-trimethylpyrimidine-5-carboxylic acid (108397-75-7)

Guidance literature:

Multi-step reaction with 3 steps

1: CsCO₃ / acetonitrile

2: NaOEt / ethanol / Heating

3: acidic solution

With acidic solution; sodium ethanolate; In ethanol; acetonitrile;

DOI:10.1016/S0960-894X(02)00918-6

upstream raw materials:

ethyl 2,4,6‐trimethylpyrimidine‐5‐carboxylate

2,4,6-trimethyl-pyrimidine-5-carboxylic acid tert-butyl ester

tert-butyl 2-acetyl-3-oxobutanoate

ethyl 2-acetylacetoacetate

Downstream raw materials:

(4-Methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-(2,4,6-trimethyl-pyrimidin-5-yl)-methanone

C₃₄H₄₂F₃N₅O₂

C₃₄H₄₂F₃N₅O