1H-Tetrazole-1-acetic acid

Base Information

• Chemical Name: 1H-Tetrazole-1-acetic acid
• CAS No.: 21732-17-2
• Molecular Formula: C3H4N4O2
• Molecular Weight: 128.09
• Hs Code.: 2933990090
• European Community (EC) Number: 244-551-7
• UN Number: 0407
• UNII: 0Z73YK18GG
• DSSTox Substance ID: DTXSID9057686
• Nikkaji Number: J66.360C
• Wikidata: Q72508071
• ChEMBL ID: CHEMBL3182642
• Mol file: 21732-17-2.mol

Synonyms:1H-Tetrazole-1-acetic acid;21732-17-2;Tetrazole-1-acetic acid;2-(tetrazol-1-yl)acetic acid;1H-Tetrazolyl-1-acetic acid;Tetrazol-1-yl-acetic acid;2-(1H-1,2,3,4-Tetrazol-1-yl)acetic acid;1-Tetrazolylacetic acid;2-(1H-Tetrazol-1-yl)acetic acid;Tetrazol-1-acetic acid;1H-Tetrazol-1-acetic acid;Tetrazol-1-yl acetic acid;MFCD00038813;0Z73YK18GG;1-Tetrazoleacetic acid;UNII-0Z73YK18GG;1H-tetrazol-1-ylacetic acid;DTXSID9057686;EINECS 244-551-7;UN0407;Tetrazol-1-acetic acid [UN0407] [Explosive 1.4C];EC 244-551-7;1-(Carboxymethyl)-1H-tetrazole;1H-1,2,3,4-Tetrazole-1-acetic acid;1-tetrazole acetic acid;(tetrazol-1-yl)acetic acid;SCHEMBL48965;1-H-tetrazole-1-acetic acid;CHEMBL3182642;DTXCID0031475;2-(tetrazol-1-yl)-acetic acid;1H-Tetraazol-1-ylacetic acid #;Tox21_113762;BBL016501;STK182600;1,2,3,4-Tetrazolyl-1-acetic acid;AKOS000120547;AC-1698;UN 0407;NCGC00253635-01;BP-10263;TS-00014;CAS-21732-17-2;BB 0255099;FT-0600845;T1425;EN300-20980;2-(1h-1,2,3,4-tetraazol-1-yl)acetic acid;F14868;2-(1H-1,2,3,4-tetraazol-1-yl) acetic acid;AB00990359-01;A815634;SR-01000944846;SR-01000944846-1;W-107527;F2191-0035;Z104485714

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

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 1.73E-06mmHg at 25°C
• Melting Point: 127-129 °C
• Boiling Point: 381.1 °C at 760 mmHg
• PKA: 2.67±0.10(Predicted)
• Flash Point: 184.3 °C
• PSA: 80.90000
• Density: 1.78 g/cm³
• LogP: -1.24230
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 128.03342538
• Heavy Atom Count: 9
• Complexity: 116
• Transport DOT Label: Explosive 1.4C

Purity/Quality:

99% ^*data from raw suppliers

1H-Tetrazole-1-aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-2
• Safety Statements: 26-36/37/39-60-37-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NN=NN1CC(=O)O

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

There total 18 articles about 1H-Tetrazole-1-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: 82.0%

2-hydroxybromobenzene (95-56-7) + 2-(5-nitro-1H-1-tetrazolyl)acetic acid → 1H-tetrazol-1-ylacetic acid (21732-17-2)

Guidance literature:

2-hydroxybromobenzene; 2-(5-nitro-1H-1-tetrazolyl)acetic acid; With potassium chloride; copper(l) chloride; at 15 ℃; for 9h;

With ammonium nitrite; at 8 ℃; pH=7; Temperature; pH-value;

Reference yield: 80.2%

oxazolidin-5-one → 1H-tetrazol-1-ylacetic acid (21732-17-2)

Guidance literature:

oxazolidin-5-one; With sodium azide; zinc dibromide; at 90 ℃; for 3h; Green chemistry;

With hydrogenchloride; In water; for 2h; Temperature; Reflux; Green chemistry;

Reference yield: 78.2%

(5-amino-1H-tetrazole-1-yl) acetic acid (21743-62-4) → 1H-tetrazol-1-ylacetic acid (21732-17-2)

Guidance literature:

With sulfuric acid; hypophosphorous acid; In water; for 5h;

upstream raw materials:

1-(2-hydroxyethyl)tetrazole

orthoformic acid triethyl ester

glycine

7-Aminocephalosporanic acid

Downstream raw materials:

N-(4-(2-((3-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)phenyl)-2-(1H-tetrazol-1-yl)acetamide

benzyl 1H-tetrazol-1-ylacetate

Refernces

• 1、 Justiz,Fernandez-Lafuente,Guisan. "One-pot chemoenzymatic synthesis of 3'-functionalized cephalosphorines (cefazolin) by three consecutive biotransformations in fully aqueous medium". . p. 9099 - 9106. Retrieved 1997.
• 2、 Batyrenko,Mikolaichuk,Ovsepyan,Protas,Kornyakov,Lider,Eremina, Yu. A.,Khlebnikova,Lakhvich,Trifonov. "Synthesis, Structure, and Biological Activity of Palladium(II) Complexes with Some 1- and 2-Substituted Tetrazole Ligands". . p. 666 - 671. Retrieved 2021/06/02.
• 3、 -. "Method for catalytic synthesis of tetrazoleacetic acid and derivatives thereof". Paragraph 0018; 0025; 0026. . Retrieved 2020/09/30.