1H-Tetrazole-5-acetic acid

Base Information

• Chemical Name: 1H-Tetrazole-5-acetic acid
• CAS No.: 21743-75-9
• Molecular Formula: C3H4N4O2
• Molecular Weight: 128.09
• Hs Code.: 2933990090
• European Community (EC) Number: 244-563-2
• NSC Number: 282047
• DSSTox Substance ID: DTXSID60176139
• Nikkaji Number: J225.431J
• Wikidata: Q72508068
• Mol file: 21743-75-9.mol

Synonyms:(1-14C)2-(1H-tetrazol-5-yl)acetic acid;2-(1H-tetrazol-5-yl)acetic acid

Chemical Property of 1H-Tetrazole-5-acetic acid

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 6.4E-09mmHg at 25°C
• Melting Point: 180-183 °C(lit.)
• Refractive Index: 1.613
• Boiling Point: 451 °C at 760 mmHg
• PKA: 3.39±0.10(Predicted)
• Flash Point: 226.5 °C
• PSA: 91.76000
• Density: 1.71 g/cm³
• LogP: -1.17320
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Soluble in water
• XLogP3: -1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 128.03342538
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

1H-Tetrazole-5-acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C1=NNN=N1)C(=O)O
• Uses: 1H-Tetrazole-5-acetic acid(H2tza) may be used in the preparation of:5-(trinitromethyl)-2H-tetrazoleN-(furan-2yl methyl)-2-(1H-tetrazol-5-yl)acetamidetetrazolium based ionic liquidIt may also be used as a bifunctional ligand for the synthesis of novel copper(II) and nickel(II) complexes.

Technology Process of 1H-Tetrazole-5-acetic acid

There total 5 articles about 1H-Tetrazole-5-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: 94.5%

ethyl (tetrazol-5-yl)acetate (13616-37-0) → (1H-tetrazol-5-yl)-acetic acid (21743-75-9)

Guidance literature:

ethyl (tetrazol-5-yl)acetate; With sodium hydroxide; In water; for 4h; Inert atmosphere; Reflux;

With hydrogenchloride; In water; at 20 ℃; pH=2; Inert atmosphere;

DOI:10.1021/ic400919n

Reference yield: 66.0%

cyanoacetic acid (372-09-8) → (1H-tetrazol-5-yl)-acetic acid (21743-75-9)

Guidance literature:

With sodium azide; at 80 ℃; for 4h;

DOI:10.1007/s13738-021-02421-7

Reference yield:

→ (1H-tetrazol-5-yl)-acetic acid (21743-75-9)

Guidance literature:

/BRN= 157496/,KOH;

upstream raw materials:

ethyl 2-(2H-1,2,3,4-tetraazol-5-yl)acetate

ethyl (tetrazol-5-yl)acetate

cyanoacetic acid

Downstream raw materials:

(tetrazolo-5-yl)acetanilide

N-[1-(3-isopropyl-4-triisopropylsilanyloxybenzyl)-7-methyl-1H-indol-4-yl]-2-(1H-tetrazol-5-yl)acetamide

C₃₆H₄₃N₇O₁₂

Refernces

• 1、 Kettner, Marcos A.,Klap?tke, Thomas M.. "New energetic polynitrotetrazoles". . p. 3755 - 3765. Retrieved 2015/03/04.