(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid

Base Information

• Chemical Name: (3-nitro-1H-1,2,4-triazol-1-yl)acetic acid
• CAS No.: 116419-36-4
• Molecular Formula: C4H4N4O4
• Molecular Weight: 172.1
• Hs Code.: 2933990090
• European Community (EC) Number: 696-424-4
• DSSTox Substance ID: DTXSID50361330
• Nikkaji Number: J2.148.310I
• Wikidata: Q82143619
• Mol file: 116419-36-4.mol

Synonyms:116419-36-4;(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid;2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid;2-(3-nitro-1,2,4-triazol-1-yl)acetic acid;(3-Nitro-[1,2,4]triazol-1-yl)-acetic acid;MFCD00297307;{3-nitro-1H-1,2,4-triazol-1-yl}acetic acid;1-Carboxymethyl-3-nitro-1,2,4-triazole;Oprea1_812578;SCHEMBL298563;DTXSID50361330;BBL041074;STK353621;AKOS000265075;AKOS015922262;3-nitro-1,2,4-triazol-1-ylacetic acid;LS-02255;LS-192863;3-Nitro-1H-1,2,4-triazole-1-acetic acid;CS-0216534;FT-0701592;EN300-50178;AK-968/37166202;SR-01000551345;J-003437;SR-01000551345-1;Z600402352

Chemical Property of (3-nitro-1H-1,2,4-triazol-1-yl)acetic acid

Chemical Property:

• Vapor Pressure: 5.88E-12mmHg at 25°C
• Boiling Point: 527.5oC at 760 mmHg
• Flash Point: 272.8oC
• PSA: 113.83000
• Density: 1.94g/cm3
• LogP: -0.20590
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 172.02325462
• Heavy Atom Count: 12
• Complexity: 202

Purity/Quality:

97% ^*data from raw suppliers

(3-Nitro-1H-1,2,4-triazol-1-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=NN1CC(=O)O)[N+](=O)[O-]

Technology Process of (3-nitro-1H-1,2,4-triazol-1-yl)acetic acid

There total 1 articles about (3-nitro-1H-1,2,4-triazol-1-yl)acetic 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: 94.0%

ethyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate (70965-24-1) → 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid (116419-36-4)

Guidance literature:

With sodium hydroxide; In methanol; for 0.333333h; Ambient temperature;

DOI:10.1016/S0040-4020(01)85460-0

Reference yield: 92.0%

L-triphenylmethyl cysteine ethyl ester (64949-90-2) + 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid (116419-36-4) → C28H27N5O5S (1422967-06-3)

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 0 - 20 ℃;

DOI:10.1016/j.bmcl.2012.12.079

upstream raw materials:

ethyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate

Downstream raw materials:

C₂₈H₂₇N₅O₅S