3-Amino-1,2,4-triazole-5-carboxylic acid Chemical Properties

Melting point:

178-182°C

Boiling point:

562.4±33.0 °C(Predicted)

Density 

1.856±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

solubility 

Aqueous Base (Soluble), DMSO (Soluble, Heated)

form 

powder to crystal

pka

11.74±0.40(Predicted)

color 

White to Almost white

InChI

InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)

InChIKey

MVRGLMCHDCMPKD-UHFFFAOYSA-N

SMILES

N1C(N)=NC(C(O)=O)=N1

CAS DataBase Reference

3641-13-2(CAS DataBase Reference)

EPA Substance Registry System

1H-1,2,4-Triazole-3-carboxylic acid, 5-amino- (3641-13-2)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

36/37/38-20/21/22

Safety Statements 

24/25-36-26

HazardClass 

IRRITANT

HS Code 

2933998090

MSDS

• Language:English Provider:3-Amino-1,2,4-triazole-5-carboxylic acid
• Language:English Provider:ALFA

3-Amino-1,2,4-triazole-5-carboxylic acid Usage And Synthesis

Uses

3-Amino-1,2,4-triazole-5-carboxylic acid is a building block used in the synthesis of purine nucleotide analogs by a promiscuous hypoxanthine phosphoribosyltransferase.

Chemical Properties

Off-white Powder

Uses

5-Amino-4H-1,2,4-triazole-3-carboxylic Acid is a building block used in the synthesis of purine nucleotide analogs by a promiscuous hypoxanthine phosphoribosyltransferase.

Synthesis

General procedure for the synthesis of 3-amino-1H-1,2,4-triazole-5-carboxylic acid from ethyl 2-(2-carbamoyliminohydrazide)-2-oxoacetate: ethyl 2-(2-carbamoyliminohydrazide)-2-oxoacetate (2 g, 35.60 mmol) was dissolved in water (100 ml) and the reaction was stirred for 12 hours at 100 °C. After completion of the reaction, the mixture was concentrated under vacuum to give a residue. The residue was dissolved in water (10 ml) and purified by precipitation to afford 5-amino-1H-1,2,4-triazole-3-carboxylic acid as a white solid (1.1 g, 63% yield). The product was confirmed by LC/MS (electrospray ionization, m/z) analysis: [M + H]+ 129.0.

References

[1] Patent: WO2014/66743, 2014, A1. Location in patent: Paragraph 0146

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