5,6-Dihydroxy-1H-indole-2-carboxylic acid

Base Information

• Chemical Name: 5,6-Dihydroxy-1H-indole-2-carboxylic acid
• CAS No.: 4790-08-3
• Molecular Formula: C9H7NO4
• Molecular Weight: 193.159
• Hs Code.: 2933990090
• UNII: S6M6LZR326
• DSSTox Substance ID: DTXSID40197327
• Nikkaji Number: J227.456F
• Wikipedia: DHICA
• Wikidata: Q5205021
• Metabolomics Workbench ID: 37684
• ChEMBL ID: CHEMBL267855
• Mol file: 4790-08-3.mol

Synonyms:5,6-DHICA;5,6-dihydroxy-2-indolecarboxylic acid;5,6-dihydroxy-2-indolylcarboxylic acid;5,6-dihydroxyindole-2-carboxylic acid;DHI2C

Chemical Property of 5,6-Dihydroxy-1H-indole-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.13E-14mmHg at 25°C
• Melting Point: 234 °C (decomp)
• Refractive Index: 1.838
• Boiling Point: 578.6 °C at 760 mmHg
• PKA: 4.52±0.30(Predicted)
• Flash Point: 303.8 °C
• PSA: 93.55000
• Density: 1.736 g/cm³
• LogP: 1.27730
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.03750770
• Heavy Atom Count: 14
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

5,6-Dihydroxyindole-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C2C=C(NC2=CC(=C1O)O)C(=O)O
• Uses: 5,6-Dihydroxyindole-2-carboxylic Acid is the indole analogue of DOPA. 5,6-Dihydroxyindole-2-carboxylic Acid is a precursor to melanin as well as potential as HIV-1 integrase inhibitors.

Technology Process of 5,6-Dihydroxy-1H-indole-2-carboxylic acid

There total 7 articles about 5,6-Dihydroxy-1H-indole-2-carboxylic 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:

dopachrome (89762-39-0,3571-34-4) → 1H-indole-5,6-diol (3131-52-0) + 5,6-dihydroxy-2-carboxyindole (4790-08-3)

Guidance literature:

In water; at 40 ℃; for 2h; pH=5 - < 8; Product distribution / selectivity; Acidic conditions;

Reference yield:

levodopa (59-92-7,90638-38-3) → 1H-indole-5,6-diol (3131-52-0) + 5,6-dihydroxy-2-carboxyindole (4790-08-3) + dopachrome (89762-39-0,3571-34-4)

Guidance literature:

With potassium hydroxide; sulfuric acid; oxygen; In water; at 25 ℃; for 0.666667h; pH=5.5; Product distribution / selectivity; Enzymatic reaction;

Reference yield:

O,O,N-triacetyl cycloDOPA methyl ester (18766-65-9) → 1H-indole-5,6-diol (3131-52-0) + 5,6-dihydroxy-2-carboxyindole (4790-08-3)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / water / 4 h / 80 °C

2: [D]-sodium hydroxide / water-d2 / pH 6.8

With hydrogenchloride; [D]-sodium hydroxide; In water; water-d2;

DOI:10.3390/molecules23081943

upstream raw materials:

Dopachrome

5,5',6,6'-tetrahydroxy-2,4'-biindolyl

levodopa

dopachrome

Downstream raw materials:

1H-indole-5,6-diol

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