Deoxyshikonin

Base Information

• Chemical Name: Deoxyshikonin
• CAS No.: 43043-74-9
• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.301
• Hs Code.: 2914690090
• European Community (EC) Number: 678-136-0
• NSC Number: 179184
• DSSTox Substance ID: DTXSID80195660
• Nikkaji Number: J19.312G
• Wikidata: Q27155446
• Metabolomics Workbench ID: 138538
• Mol file: 43043-74-9.mol

Synonyms:deoxyshikonin

Chemical Property of Deoxyshikonin

Chemical Property:

• Vapor Pressure: 9.04E-11mmHg at 25°C
• Melting Point: 91°C
• Boiling Point: 503.7°Cat760mmHg
• PKA: 7.42±0.20(Predicted)
• Flash Point: 272.5°C
• PSA: 74.60000
• Density: 1.269g/cm³
• LogP: 3.14960
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.10485899
• Heavy Atom Count: 20
• Complexity: 471

Purity/Quality:

99% ^*data from raw suppliers

Deoxyshikonin 99.75% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C

Technology Process of Deoxyshikonin

There total 2 articles about Deoxyshikonin 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: 0.35%

shikonin (517-89-5) → arnebin-7 (43043-74-9) + metaboshikonin II + shikometabolin B + shikometabolin A

Guidance literature:

In dimethyl sulfoxide; at 37 ℃; for 72h; Further byproducts given; pH 7.3 (phosphate buffer); general anaerobic medium, Bacteroides fragilis subsp. thetaotus;

DOI:10.1016/S0040-4020(01)81108-X

Reference yield:

→ arnebin-7 (43043-74-9)

Guidance literature:

Naphthochinon I, H2;

upstream raw materials:

shikonin

Refernces