4-Pyrimidinecarboxylic acid

Base Information

• Chemical Name: 4-Pyrimidinecarboxylic acid
• CAS No.: 31462-59-6
• Molecular Formula: C5H4N2O2
• Molecular Weight: 124.099
• Hs Code.: 29339900
• European Community (EC) Number: 250-641-7
• DSSTox Substance ID: DTXSID6067624
• Nikkaji Number: J278.121B
• Wikidata: Q72504848
• Mol file: 31462-59-6.mol

Synonyms:pyrimidine-4-carboxylic acid;4-pyrimidinecarboxylic acid;31462-59-6;MFCD00129737;4-pyrimidine-carboxylicacid;EINECS 250-641-7;pyrimidine-4-carboxylicacid;pyrimidine 4-carboxylic acid;SCHEMBL37469;AE-641/00364016;Pyrimidine-4- carboxylic acid;DTXSID6067624;BCP26720;STK661673;AKOS002347146;PYRIMIDIN-4-YL-CARBOXYLIC ACID;AC-1223;CS-W002404;PB29023;SB10116;4-OXO-HEX-5-ENOICACIDETHYLESTER;SY005548;AM20090449;FT-0602225;P1993;9N-013;EN300-111006;A820865;W-106899;Z57064900;F3096-1882

Chemical Property of 4-Pyrimidinecarboxylic acid

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 229.8-231.9 °C
• Refractive Index: 1.579
• Boiling Point: 318.7 °C at 760 mmHg
• PKA: 2.81±0.10(Predicted)
• Flash Point: 146.5 °C
• PSA: 63.08000
• Density: 1.403 g/cm³
• LogP: 0.17480
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 124.027277375
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

Pyrimidine-4-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CN=C1C(=O)O
• Uses: 4-?Pyrimidinecarboxylic Acid is a reactant in copper-catalyzed heteroaryl carboxamide-directed ortho-amination of anilines with cyclic alkylamines.

Technology Process of 4-Pyrimidinecarboxylic acid

There total 11 articles about 4-Pyrimidinecarboxylic 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: 80.5%

4-Methylpyrimidine (3438-46-8) → pyrimidine-4-carboxylic acid (31462-59-6)

Guidance literature:

With selenium(IV) oxide; In pyridine; at 20 - 80 ℃; for 5.5h;

Reference yield: 77.0%

triazolo<1,5-c>pyrimidine (49689-16-9) → pyrimidine-4-carboxylic acid (31462-59-6) + pyrimidine-4-carboxaldehyde (2435-50-9)

Guidance literature:

With selenium(IV) oxide; In 1,4-dioxane; for 4h; Heating;

DOI:10.1016/S0040-4020(01)01053-5

Reference yield: 70.0%

→ pyrimidine-4-carboxylic acid (31462-59-6) + phenylacetamido desacetoxycephalosporanic acid

Guidance literature:

upstream raw materials:

4-Methylpyrimidine

5-bromo-2-methylsulfanyl-pyrimidine-4-carboxylic acid

triazolo<1,5-c>pyrimidine

2,4-dichloro-6-methylpyrimidine

Downstream raw materials:

N-(4-(2-chlorobenzamido)-3-methoxyphenyl)pyrimidine-4-carboxamide

C₂₁H₁₄N₆O

N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide

pyrimidine-4-carbonyl chloride