O-Desmethyl-N-deschlorobenzoyl Indomethacin

Base Information

• Chemical Name: O-Desmethyl-N-deschlorobenzoyl Indomethacin
• CAS No.: 50995-53-4
• Molecular Formula: C11H11NO3
• Molecular Weight: 205.21000
• Hs Code.: 2933990090
• UNII: UYW56F3GVS
• ChEMBL ID: CHEMBL3544533
• DSSTox Substance ID: DTXSID00461930
• Nikkaji Number: J939.606C
• Wikidata: Q82286388
• Mol file: 50995-53-4.mol

Synonyms:50995-53-4;O-Desmethyl-N-deschlorobenzoyl Indomethacin;2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetic Acid;5-Hydroxy-2-methyl-1H-indole-3-acetic Acid;UYW56F3GVS;(5-hydroxy-2-methyl-1h-indol-3-yl)acetic acid;UNII-UYW56F3GVS;1H-Indole-3-acetic acid, 5-hydroxy-2-methyl-;SCHEMBL2003333;CHEMBL3544533;DTXSID00461930;CHEBI:193544;FDADMESSMPJUJC-UHFFFAOYSA-N;Desmethyldeschlorobenzoyl Indomethacin;AKOS022693133;PD150524;FT-0666118

Chemical Property of O-Desmethyl-N-deschlorobenzoyl Indomethacin

Chemical Property:

• Melting Point: 181-184°C
• PSA: 73.32000
• LogP: 1.80900
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.07389321
• Heavy Atom Count: 15
• Complexity: 256

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

O-Desmethyl-N-deschlorobenzoyl indomethacin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=C(N1)C=CC(=C2)O)CC(=O)O

Technology Process of O-Desmethyl-N-deschlorobenzoyl Indomethacin

There total 2 articles about O-Desmethyl-N-deschlorobenzoyl Indomethacin 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: 43.0%

5-Methoxy-2-methylindole-3-acetic acid (2882-15-7) → (5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid (50995-53-4)

Guidance literature:

With pyridine hydrochloride; at 190 ℃; for 3h;

DOI:10.1016/j.ejmech.2004.11.011

Reference yield:

→ (5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid (50995-53-4)

Guidance literature:

Aus Ester 3 u. HBr;

Reference yield: 42.0%

benzyl bromide (100-39-0) + (5-hydroxy-2-methyl-1H-indol-3-yl)acetic acid (50995-53-4) → benzyl [5-(benzyloxy)-2-methyl-1H-indol-3-yl]acetate (764658-24-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 15h;

DOI:10.1016/j.ejmech.2004.11.011

upstream raw materials:

5-Methoxy-2-methylindole-3-acetic acid

Downstream raw materials:

benzyl [5-(benzyloxy)-2-methyl-1H-indol-3-yl]acetate

benzyl [5-(benzyloxy)-1-(4-butoxybenzoyl)-2-methyl-1H-indol-3-yl]acetate