3-Benzotriazol-1-yl-propionic acid

Base Information

• Chemical Name: 3-Benzotriazol-1-yl-propionic acid
• CAS No.: 654-15-9
• Molecular Formula: C9H9N3O2
• Molecular Weight: 191.19
• Hs Code.: 2933990090
• European Community (EC) Number: 673-341-1
• DSSTox Substance ID: DTXSID90340280
• Nikkaji Number: J1.603.392H
• Wikidata: Q82109832
• Pharos Ligand ID: TH5Z6GZSSZX8
• ChEMBL ID: CHEMBL3133890
• Mol file: 654-15-9.mol

Synonyms:3-Benzotriazol-1-yl-propionic acid;654-15-9;3-(benzotriazol-1-yl)propanoic acid;3-(1H-1,2,3-Benzotriazol-1-yl)propanoic acid;3-(1H-benzotriazol-1-yl)propanoic acid;3-(1H-Benzo[d][1,2,3]triazol-1-yl)propanoic acid;SMR000274109;Oprea1_032040;Oprea1_868355;1-Benzotriazolepropanoic acid;1-(Carboxyethyl)benzotriazole;MLS000703744;MLS004820277;SCHEMBL6885340;CHEMBL3133890;DTXSID90340280;1H-Benzotriazole-1-propionic acid;3-Benzotriazol-1-ylpropionic acid;HMS2744E14;HMS3740O17;KUC107412N;3-(Benzotriazol-1-yl)propionic acid;AB1140;MFCD00964153;STK500395;ss--(1-Benzotriazolyl)propionic acid;AKOS000301380;KSC-20-081;SB38146;SS-4045;1h-1,2,3-benzotriazole-1-propionic acid;CS-0208412;FT-0632760;3-benzotriazol-1-yl-propionic acid, AldrichCPR;A835107;SR-01000530473;3-(1H-1,2,3-Benzotriazol-1-yl)propanoic acid #;3-(1H-Benzo[d][1,2,3]triazol-1-yl)propanoicacid;J-510426;SR-01000530473-1

Chemical Property of 3-Benzotriazol-1-yl-propionic acid

Chemical Property:

• Vapor Pressure: 2.79E-08mmHg at 25°C
• Refractive Index: 1.673
• Boiling Point: 433.4 °C at 760 mmHg
• PKA: 4.20±0.10(Predicted)
• Flash Point: 215.9 °C
• PSA: 68.01000
• Density: 1.41 g/cm³
• LogP: 0.90600
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 191.069476538
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

3-Benzotriazol-1-yl-propionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-41

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2CCC(=O)O
• Uses: 3-Benzotriazol-1-yl-propionic Acid is used in biological studies of azole derivatives as a novel non-iron-chelating inhibitors of prolyl hydroxylase 3 for HIF-1 activation.

Technology Process of 3-Benzotriazol-1-yl-propionic acid

There total 4 articles about 3-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:

3-(1H-1,2,3-benzotriazol-1-yl)propionic acid,ethyl ester (69218-47-9) → 3-(4-fluoro-1H-indol-3-yl)propanoic acid (654-15-9)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; methanol; at 20 ℃; for 12h;

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) → 3-(4-fluoro-1H-indol-3-yl)propanoic acid (654-15-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / tetrahydrofuran / 0.33 h / 0 - 20 °C

1.2: 12 h / 0 - 20 °C

2.1: lithium hydroxide; water / tetrahydrofuran; methanol / 12 h / 20 °C

With water; sodium hydride; lithium hydroxide; In tetrahydrofuran; methanol;

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) + acrylic acid (79-10-7) → 3-(4-fluoro-1H-indol-3-yl)propanoic acid (654-15-9)

Guidance literature:

With pyridine;

DOI:10.1021/ja01648a050

upstream raw materials:

1,2,3-Benzotriazole

acrylic acid

3-(1H-1,2,3-benzotriazol-1-yl)propionic acid,ethyl ester

Refernces

• 1、 -. "CYCLIC AMIDE DERIVATIVES AS INHIBITORS OF 11 - BETA - HYDROXYSTEROID DEHYDROGENASE AND USES THEREOF". . . Retrieved 2015/06/17.
• 2、 -. "CYCLIC AMIDE DERIVATIVES AS INHIBITORS OF 11 - BETA - HYDROXYSTEROID DEHYDROGENASE AND USES THEREOF". . . Retrieved 2013/09/12.