Methyl 5-hydroxy-1H-indole-3-carboxylate

Base Information

• Chemical Name: Methyl 5-hydroxy-1H-indole-3-carboxylate
• CAS No.: 112332-96-4
• Molecular Formula: C10H9NO3
• Molecular Weight: 191.18300
• European Community (EC) Number: 826-870-9
• ChEMBL ID: CHEMBL452622
• DSSTox Substance ID: DTXSID00556517
• Metabolomics Workbench ID: 135091
• Nikkaji Number: J1.020.556E
• Wikidata: Q82438085
• Mol file: 112332-96-4.mol

Synonyms:Methyl 5-hydroxy-1H-indole-3-carboxylate;112332-96-4;1h-indole-3-carboxylic acid,5-hydroxy-,methyl ester;5-hydroxy-1H-indole-3-carboxylic acid methyl ester;CHEMBL452622;MFCD11617110;1H-Indole-3-carboxylic acid, 5-hydroxy-, methyl ester;DTXSID00556517;BDBM50276439;AKOS006280932;SB15176;Methyl5-hydroxy-1H-indole-3-carboxylate;BS-42796;SY322113;CS-0056531;P11177;EN300-3486204

Chemical Property of Methyl 5-hydroxy-1H-indole-3-carboxylate

Chemical Property:

• Boiling Point: 405.6±25.0 °C(Predicted)
• PKA: 9.11±0.40(Predicted)
• PSA: 62.32000
• Density: 1.383±0.06 g/cm3(Predicted)
• LogP: 1.66010
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.058243149
• Heavy Atom Count: 14
• Complexity: 231

Purity/Quality:

97% ^*data from raw suppliers

5-Hydroxy-3-1H-indoleCarboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CNC2=C1C=C(C=C2)O

Technology Process of Methyl 5-hydroxy-1H-indole-3-carboxylate

There total 2 articles about Methyl 5-hydroxy-1H-indole-3-carboxylate 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: 60.0%

5-(2-Chloro-acetoxy)-1H-indole-3-carboxylic acid methyl ester → 5-hydroxy-1H-indole-3-carboxylic acid methyl ester (112332-96-4)

Guidance literature:

With sodium hydroxide; In methanol;

DOI:10.3987/R-1987-06-1471

Reference yield:

3-methoxycarbonylindole (942-24-5) → 5-hydroxy-1H-indole-3-carboxylic acid methyl ester (112332-96-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) AlCl₃, 2.) m-chloroperbenzoic acid (m-CPBA), Na₂HPO₄ / 1.) methylene chloride, 2.) chloroform, 20 deg C, 8 h

2: 60 percent / 1N NaOH / methanol

With sodium hydroxide; disodium hydrogenphosphate; aluminium trichloride; 3-chloro-benzenecarboperoxoic acid; In methanol;

DOI:10.3987/R-1987-06-1471

upstream raw materials:

3-methoxycarbonylindole

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