Triazolealanine

Base Information

• Chemical Name: Triazolealanine
• CAS No.: 10109-05-4
• Molecular Formula: C5H8 N4 O2
• Molecular Weight: 156.144
• Hs Code.: 2933990090
• European Community (EC) Number: 233-301-2
• NSC Number: 76227
• Nikkaji Number: J227.038B
• Wikidata: Q27108464
• Metabolomics Workbench ID: 68003
• Mol file: 10109-05-4.mol

Synonyms:1,2,4-triazolalanine;1,2,4-triazole-3-alanine;triazolealanine;triazolealanine, (+-)-isomer;triazolealanine, (S)-isomer

Chemical Property of Triazolealanine

Chemical Property:

• Vapor Pressure: 4.9E-09mmHg at 25°C
• Boiling Point: 454.1°Cat760mmHg
• Flash Point: 228.4°C
• PSA: 104.89000
• Density: 1.527g/cm³
• LogP: -0.54060
• Storage Temp.: −20°C
• XLogP3: -3.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 156.06472551
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,2,4-Triazolyl-3-alanine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=NNC(=N1)CC(C(=O)O)N

Technology Process of Triazolealanine

There total 3 articles about Triazolealanine 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:

diethyl 2-formylaminomalonate (6326-44-9) → β-(1,2,4-triazol-3-yl)-DL-alanine (10109-05-4)

Guidance literature:

With sodium ethanolate; Erwaermen des Reaktionsprodukts mit konz.wss.HCl;

DOI:10.1021/ja01611a040

Reference yield:

2-Acetylamino-2-(1H-[1,2,4]triazol-3-ylmethyl)-malonic acid diethyl ester → β-(1,2,4-triazol-3-yl)-DL-alanine (10109-05-4)

Guidance literature:

With hydrogenchloride; at 100 ℃; for 12h; Yield given;

Reference yield:

→ 1.2.4-Triazolyl-(3)-DL-alanin (10109-05-4)

Guidance literature:

3-Chlormethyl-1.2.4-triazol-hydrochlorid, 1) Acetaminomalonsaeure-dimethylester, 2) Hydrolyse,Decarboxylierung;

upstream raw materials:

diethyl 2-formylaminomalonate

Refernces

• 1、 Ogrel', An. A.,Zvonkova, E. N.,Gafurov, R. G.. "SYNTHESIS OF OCTADECYL ESTERS OF HISTIDINE AND OF 3-(1,2,4-TRIAZOL-3-YL)ALANINE AS POTENTIAL PLANT-GROWTH REGULATORS". . p. 527 - 533. Retrieved 2007/10/02.