Indigo

Base Information

• Chemical Name: Indigo
• CAS No.: 64784-13-0
• Deprecated CAS: 11129-41-2,12000-74-7,12626-73-2,93660-98-1,136797-30-3,210488-46-3,908005-94-7,1131642-59-5,2089217-02-5,2089217-38-7,1131642-59-5,12000-74-7,12626-73-2,136797-30-3,2089217-02-5,2089217-38-7,210488-46-3,908005-94-7,93660-98-1
• Molecular Formula: C₁₆H₁₀N₂O₂
• Molecular Weight: 262.268
• European Community (EC) Number: 207-586-9
• NSC Number: 8645
• UNII: 1G5BK41P4F
• DSSTox Substance ID: DTXSID3026279
• Nikkaji Number: J1.210.939C,J2.292.935F,J5.983H
• Wikipedia: Indigo_dye
• Wikidata: Q422662,Q104967020,Q104389767
• NCI Thesaurus Code: C71644
• ChEMBL ID: CHEMBL599552,CHEMBL35479

Synonyms:(delta-2,2'-biindole)-3,3'-dione;2-(1,3-Dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3- oxoindoline-5-sulphonic acid;Carmine, Indigo;D and C Blue NO. 6;FD and C Blue No. 2;indigo;Indigo Blue;Indigo Blue, Soluble;Indigo Carmine;Indigo Disulfonate;indigotin;Indigotindisulfonate;Indigotindisulfonate Sodium;Indigotindisulfonic Acid;Soluble Indigo Blue

Chemical Property of Indigo

Chemical Property:

• PSA: 58.20000
• LogP: 3.09080
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 262.074227566
• Heavy Atom Count: 20
• Complexity: 448

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Dyes -> Other Dyes
• Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
• Recent ClinicalTrials: Indigo Naturalis in Treating Atopic Dermatitis Topically

Technology Process of Indigo

There total 16 articles about Indigo 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: 81.0%

indole (120-72-9) → indigo (64784-13-0,482-89-3,141901-19-1,12626-73-2)

Guidance literature:

With Cumene hydroperoxide; acetic acid; molybdenum hexacarbonyl; In cumene; tert-butyl alcohol; at 85.7 - 86.5 ℃; for 7h;

DOI:10.1246/bcsj.20100134

Reference yield: 48.0%

2-nitro-benzaldehyde (552-89-6) → indigo (64784-13-0,482-89-3,141901-19-1,12626-73-2)

Guidance literature:

With sodium hydroxide; In water; acetone; at -5 - 20 ℃; pH=10;

DOI:10.1016/j.molstruc.2018.07.009

Reference yield: 15.0%

2-ethynyl-1-nitrobenzene (16433-96-8) → indole-2,3-dione (91-56-5,1186480-61-4,84788-92-1) + indigo (64784-13-0,482-89-3,141901-19-1,12626-73-2)

Guidance literature:

In toluene; at 100 ℃; for 24h;

DOI:10.1021/jacs.7b13696

upstream raw materials:

indole

indoxyl

3-indoxyl acetate

2-ethynyl-1-nitrobenzene

Downstream raw materials:

dehydroindigo

leucoindigo

N,N-([2,2'-biindolinylidene]-3,3'-diylidene)bis(4-methylaniline)

indigo-N,N′-diphenyldiimine

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