2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid

Base Information

• Chemical Name: 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
• CAS No.: 149771-23-3
• Molecular Formula: C₆H₄F₃N₃O₂
• Molecular Weight: 207.112
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00395968
• Nikkaji Number: J528.933E
• Wikidata: Q82196389
• Mol file: 149771-23-3.mol

Synonyms:149771-23-3;2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid;2-Amino-4-trifluoromethyl-pyrimidine-5-carboxylic acid;2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylic acid;5-Pyrimidinecarboxylic acid, 2-amino-4-(trifluoromethyl)-;C6H4F3N3O2;2-amino-4-trifluoromethylpyrimidine-5-carboxylic acid;5-Pyrimidinecarboxylicacid,2-amino-4-(trifluoromethyl)-(9CI);SCHEMBL4888133;DTXSID00395968;MFCD04126131;AKOS005102422;SB58209;CS-0309012;FT-0687941;EN300-151418;8W-0262;Z851011612

Chemical Property of 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid

Chemical Property:

• Vapor Pressure: 1.11E-07mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 416.5oC at 760 mmHg
• PKA: 2.45±0.36(Predicted)
• Flash Point: 205.7oC
• PSA: 89.10000
• Density: 1.667g/cm3
• LogP: 1.35700
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 207.02556087
• Heavy Atom Count: 14
• Complexity: 233

Purity/Quality:

98% ^*data from raw suppliers

2-Amino-4-(trifluoromethyl)pyrimidine-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-37/38-48
• Safety Statements: 7/8-22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=NC(=N1)N)C(F)(F)F)C(=O)O

Technology Process of 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid

There total 2 articles about 2-amino-4-(trifluoromethyl)pyrimidine-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: 82.0%

ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate (149771-09-5) → 2-amino-4-trifluoromethyl-pyrimidine-5-carboxylic acid (149771-23-3)

Guidance literature:

With potassium hydroxide; In ethanol; for 5h; Heating;

Reference yield:

2-[1-ethoxy-meth-(Z)-ylidene]-4,4,4-trifluoro-3-oxo-butyric acid ethyl ester (1048670-08-1) → 2-amino-4-trifluoromethyl-pyrimidine-5-carboxylic acid (149771-23-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 68 percent / EtONa / ethanol / 1 h / Heating

2: 82 percent / KOH / aq. ethanol / 5 h / Heating

With potassium hydroxide; sodium ethanolate; In ethanol;

upstream raw materials:

ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate

2-[1-ethoxy-meth-(Z)-ylidene]-4,4,4-trifluoro-3-oxo-butyric acid ethyl ester