Docebenone

Base Information

Chemical Name:Docebenone
CAS No.:80809-81-0
Molecular Formula:C21H26 O3
Molecular Weight:326.436
Hs Code.:2914690090
European Community (EC) Number:635-956-3
UNII:2XRX3BD53M
DSSTox Substance ID:DTXSID0045125
Nikkaji Number:J20.558C
Wikidata:Q27105638
NCI Thesaurus Code:C76761
Metabolomics Workbench ID:52897
ChEMBL ID:CHEMBL304818
Mol file:80809-81-0.mol

Synonyms:2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone;AA 861;AA-861;AA861

Suppliers and Price of Docebenone

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

ChemScene
Docebenone 99.10%
5mg
$ 450.00

ChemScene
Docebenone 99.10%
10mg
$ 750.00

ChemScene
Docebenone 99.10%
100mg
$ 2950.00

ChemScene
Docebenone 99.10%
50mg
$ 2100.00

American Custom Chemicals Corporation
DOCEBENONE 95.00%
10MG
$ 1184.40

AHH
2-[12-Hydroxydodeca-5,10-diynyl]-3,5,6-trimethyl-pbenzoquinone 95%
0.25g
$ 488.00

Total 7 raw suppliers

Chemical Property of Docebenone

Chemical Property:

Vapor Pressure:1.36E-11mmHg at 25°C
Boiling Point:488.5°C at 760 mmHg
Flash Point:263.3°C
PSA：54.37000
Density:1.071g/cm³
LogP:3.52090
Storage Temp.:2-8°C
Solubility.:ethanol:
XLogP3:3.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:326.18819469
Heavy Atom Count:24
Complexity:692

Purity/Quality:

97% ^*data from raw suppliers

Docebenone 99.10% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:Xi
Statements: 36/37/38
Safety Statements: 26-36

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
Uses Inhibitor (5-lipoxygenase). AA-861 inhibits the effect of colon cancer cells invasion and metastasis in humans.

Technology Process of Docebenone

There total 12 articles about Docebenone 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%

: 80810-05-5
1-(12-hydroxydodeca-5,10-diynyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

: 80809-81-0
docebenone

Guidance literature:: With ammonium cerium(IV) nitrate; In water; acetonitrile; at 0 - 2 ℃; for 0.666667h;

Reference yield:

: 80810-60-2
1,4-dimethoxy-2,3,5-trimethyl-6-(tetrahydrofur-2-yl)benzene

: 80809-81-0
docebenone

Guidance literature:: Multi-step reaction with 10 steps

1: 90 percent / 70percent perchloric acid, hydrogen / 5percent palladium-charcoal / acetic acid / 1.5 h / 70 °C

2: triethylamine / CH₂Cl₂ / 1 h / -5 °C

3: sodium iodide / acetone / 2 h / 50 °C

4: 1.) sodium amide, 2.) hexamethylphosphoramide / 1.) THF, 50 deg C, 1.5 h, 2.) room temperature, 1 h

5: toluene-p-sulphonic acid / methanol / 0.5 h / 70 °C

6: triethylamine / CH₂Cl₂ / 1 h / -5 °C

7: sodium iodide / acetone / 2 h / 50 °C

8: 1.) sodium amide / 1.) Et₂O, liquid ammonia, -50 deg C - -40 deg C, 60 min, 2.) -50 deg C - -40 deg C, 100 min

9: toluene-p-sulphonic acid / methanol / 0.5 h / 70 °C

10: 91 percent / cerium(IV) ammonium nitrate / acetonitrile; H₂O / 0.67 h / 0 - 2 °C

With N,N,N,N,N,N-hexamethylphosphoric triamide; perchloric acid; ammonium cerium(IV) nitrate; hydrogen; toluene-4-sulfonic acid; sodium amide; triethylamine; sodium iodide; palladium on activated charcoal; In methanol; dichloromethane; water; acetic acid; acetone; acetonitrile;

Reference yield:

: 80810-61-3
4-(2,5-dimethoxy-3,4,6-trimethylphenyl)butan-1-ol

: 80809-81-0
docebenone

Guidance literature:: Multi-step reaction with 9 steps

1: triethylamine / CH₂Cl₂ / 1 h / -5 °C

2: sodium iodide / acetone / 2 h / 50 °C

3: 1.) sodium amide, 2.) hexamethylphosphoramide / 1.) THF, 50 deg C, 1.5 h, 2.) room temperature, 1 h

4: toluene-p-sulphonic acid / methanol / 0.5 h / 70 °C

5: triethylamine / CH₂Cl₂ / 1 h / -5 °C

6: sodium iodide / acetone / 2 h / 50 °C

7: 1.) sodium amide / 1.) Et₂O, liquid ammonia, -50 deg C - -40 deg C, 60 min, 2.) -50 deg C - -40 deg C, 100 min

8: toluene-p-sulphonic acid / methanol / 0.5 h / 70 °C

9: 91 percent / cerium(IV) ammonium nitrate / acetonitrile; H₂O / 0.67 h / 0 - 2 °C

With N,N,N,N,N,N-hexamethylphosphoric triamide; ammonium cerium(IV) nitrate; toluene-4-sulfonic acid; sodium amide; triethylamine; sodium iodide; In methanol; dichloromethane; water; acetone; acetonitrile;