2-Benzotriazol-1-yl-propionic acid

Base Information

• Chemical Name: 2-Benzotriazol-1-yl-propionic acid
• CAS No.: 4144-65-4
• Molecular Formula: C13H26
• Molecular Weight: 182.34554
• DSSTox Substance ID: DTXSID301281648
• Nikkaji Number: J585.498I
• ChEMBL ID: CHEMBL1704398
• Mol file: 4144-65-4.mol

Synonyms:2-Benzotriazol-1-yl-propionic acid;4144-65-4;2-(benzotriazol-1-yl)propanoic acid;2-(1H-Benzo[d][1,2,3]triazol-1-yl)propanoic acid;2-(1h-1,2,3-benzotriazol-1-yl)propanoic acid;alpha-Methyl-1H-benzotriazole-1-acetic acid;ChemDiv3_011438;Oprea1_320126;Oprea1_593475;MLS000713785;SCHEMBL5790948;CHEMBL1704398;2-benzotriazol-1-ylPropanoic acid;DTXSID301281648;HMS1505H20;HMS2759J24;HMS3447G18;AKOS000302047;AKOS016341366;CCG-142814;IDI1_028996;LS-41550;SMR000273266;BB 0221275;EU-0011921;2-benzotriazol-1-yl-propionic acid, AldrichCPR;SR-01000496168;2-(1H-Benzo[d][1,2,3]triazol-1-yl)propanoicacid;SR-01000496168-1

Chemical Property of 2-Benzotriazol-1-yl-propionic acid

Chemical Property:

• PSA: 68.01000
• LogP: 1.07690
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.069476538
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

2-Benzotriazol-1-yl-propionicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)O)N1C2=CC=CC=C2N=N1

Technology Process of 2-Benzotriazol-1-yl-propionic acid

There total 4 articles about 2-Benzotriazol-1-yl-propionic 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: 64.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + (R,S)-2-chloropropionic acid (598-78-7) → (+/-)-2-(<1>-Benztriazolyl)-propionsaeure (4144-65-4)

Guidance literature:

In chloroform; for 0.5h; Heating;

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) → (+/-)-2-(<1>-Benztriazolyl)-propionsaeure (4144-65-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / Et₄NI / benzene; toluene / 240 h / Heating

2: aq. NaOH

With sodium hydroxide; tetraethylammonium iodide; In toluene; benzene;

DOI:10.1055/s-1994-25530

Reference yield:

2-Benzotriazol-1-yl-propionic acid ethyl ester (75584-60-0) → (+/-)-2-(<1>-Benztriazolyl)-propionsaeure (4144-65-4)

Guidance literature:

With sodium hydroxide; Yield given;

DOI:10.1055/s-1994-25530

upstream raw materials:

2-Benzotriazol-1-yl-propionic acid ethyl ester

1,2,3-Benzotriazole

(R,S)-2-chloropropionic acid

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