(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

Base Information

• Chemical Name: (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid
• CAS No.: 136164-66-4
• Molecular Formula: C21H30O6
• Molecular Weight: 378.4593
• European Community (EC) Number: 693-030-4
• UNII: 11267UI968
• DSSTox Substance ID: DTXSID201121926
• Nikkaji Number: J529.202F
• Wikidata: Q76386702
• NCI Thesaurus Code: C150216
• Pharos Ligand ID: 2C52PGTTRN5K
• ChEMBL ID: CHEMBL578390
• Mol file: 136164-66-4.mol

Synonyms:(2E)-3-(5-(2,3-dimethoxy-6-methyl-1,4-benzoquinoyl))-2-nonyl-2-propenoic acid;E 3330;E-3330;E3330

Chemical Property of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

Chemical Property:

• Vapor Pressure: 3.41E-13mmHg at 25°C
• Melting Point: 56-57 °C
• Boiling Point: 542.2°Cat760mmHg
• PKA: 4.29±0.19(Predicted)
• Flash Point: 183.2°C
• PSA: 89.90000
• Density: 1.13g/cm³
• LogP: 4.11080
• Storage Temp.: 2-8°C
• Solubility.: DMSO: >20mg/mL
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 378.20423867
• Heavy Atom Count: 27
• Complexity: 666

Purity/Quality:

98%,99%, ^*data from raw suppliers

E 3330 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCCC(=CC1=C(C(=O)C(=C(C1=O)OC)OC)C)C(=O)O
• Isomeric SMILES: CCCCCCCCC/C(=C\C1=C(C(=O)C(=C(C1=O)OC)OC)C)/C(=O)O
• Recent ClinicalTrials: Study of the Safety and Efficacy of APX3330 in Diabetic Retinopathy
• Uses: E3330 has been used in the inhibition of endothelial cancer cells and apurinic/apyrimidinic endodeoxyribonuclease 1 (APEX1). E 3330 is a potent and selective APE1 inhibitor used in the treatment for age related macular degeneration.

Technology Process of (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic acid

There total 1 articles about (2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanoic 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: 42.0%

C23H36O6 (150626-29-2) → E 3330 (136164-66-4)

Guidance literature:

With nitric acid; acetic acid; In ethyl acetate; at 20 ℃; for 4h; Inert atmosphere;

DOI:10.1021/jm9014857

upstream raw materials:

C₂₃H₃₆O₆

Refernces