Ecabet

Base Information

• Chemical Name: Ecabet
• CAS No.: 33159-27-2
• Molecular Formula: C20H28O5S
• Molecular Weight: 380.505
• UNII: 2K02669KWP
• DSSTox Substance ID: DTXSID7046881
• Nikkaji Number: J550.676J
• Wikidata: Q20817236
• NCI Thesaurus Code: C65504
• Metabolomics Workbench ID: 43653
• ChEMBL ID: CHEMBL2104585
• Mol file: 33159-27-2.mol

Synonyms:1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic acid 6-sodium salt;12-sulfodehydroabietic acid;ecabet;ecabet sodium;TA 2711;TA-2711;TA-2711E

Chemical Property of Ecabet

Chemical Property:

• Refractive Index: 1.562
• PKA: -0.31±0.60(Predicted)
• PSA: 100.05000
• Density: 1.241 g/cm³
• LogP: 5.23240
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 380.16574516
• Heavy Atom Count: 26
• Complexity: 666

Purity/Quality:

99% ^*data from raw suppliers

Ecabet ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)S(=O)(=O)O
• Isomeric SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)O
• Recent ClinicalTrials: Efficacy and Safety Study for Ecabet Ophthalmic Solution for Treating Dry Eye Syndrome

Technology Process of Ecabet

There total 2 articles about Ecabet 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: 91.0%

dehydroabietic acid (1740-19-8) → 12-sulfodehydroabietic acid (33159-27-2)

Guidance literature:

With fuming sulfuric acid; at 3 - 10 ℃; Temperature;

Reference yield:

abietic acid (514-10-3) → 12-sulfodehydroabietic acid (33159-27-2)

Guidance literature:

Multi-step reaction with 2 steps

1: Pyrolysis_.ueber 12-Sulfo-13-isopropyl-podocarpatrien-(8.11.13)-saeure-⁽¹⁵⁾

2: sulfuric acid / -5 °C

With sulfuric acid;

DOI:10.1021/ja01871a009 DOI:10.1021/ja01278a024

Reference yield: 90.0%

12-sulfodehydroabietic acid (33159-27-2) → 12-sulfodehydroabietic acid disodium salt (86408-71-1,86408-72-2)

Guidance literature:

With sodium hydroxide; In water;

DOI:10.1248/cpb.33.1472

upstream raw materials:

dehydroabietic acid

abietic acid

Downstream raw materials:

12-sulfodehydroabietic acid disodium salt

dehydroabietic acid

ecabet sodium

Refernces

• 1、 Huang, Ri-Zhen,Liang, Gui-Bin,Huang, Xiao-Chao,Zhang, Bin,Zhou, Mei-Mei,Liao, Zhi-Xin,Wang, Heng-Shan. "Discovery of dehydroabietic acid sulfonamide based derivatives as selective matrix metalloproteinases inactivators that inhibit cell migration and proliferation". . p. 979 - 992. Retrieved 2017/08/01.
• 2、 -. "Sulphonated dehydrogenated sylvate, the preparation and use". Page/Page column 6. . Retrieved 2008/06/13.