1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide

Base Information

Chemical Name:1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide
CAS No.:155863-02-8
Molecular Formula:Br*C₂₀H₁₈N₃O₂S
Molecular Weight:444.352
Hs Code.:2934999090
European Community (EC) Number:634-913-6
DSSTox Substance ID:DTXSID40439471
Mol file:155863-02-8.mol

Synonyms:155863-02-8;1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide;4-(2-(Chroman-6-yl)oxazol-5-yl)-1-(2-isothiocyanatoethyl)pyridin-1-ium bromide;2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-1,3-oxazole;bromide;Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-(2-isothiocyanatoethyl)-, bromide (1:1);1-(2-Isothiocyatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyranyl-6-yl)-5-oxazolyl;DTXSID40439471;AT25383;J-009246

Suppliers and Price of 1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide

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

American Custom Chemicals Corporation
1-(2-ISOTHIOCYANATOETHYL)-4-(2-(3,4-DIHYDRO-2H-1-BENZOPYRAN-6-YL)-5-OXAZOLYL)PYRIDINIUM BROMIDE 95.00%
5MG
$ 503.54

Adipogen Life Sciences
1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyranyl-6-yl)-5-oxazolyl]pyridiniumbromide ≥95%(HPCE)
250 mg
$ 500.00

Total 2 raw suppliers

Chemical Property of 1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide

Chemical Property:

PSA：83.59000
LogP:0.72790
Storage Temp.:2-8°C
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:443.03031
Heavy Atom Count:27
Complexity:505

Purity/Quality:

99% ^*data from raw suppliers

1-(2-ISOTHIOCYANATOETHYL)-4-(2-(3,4-DIHYDRO-2H-1-BENZOPYRAN-6-YL)-5-OXAZOLYL)PYRIDINIUM BROMIDE 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CCN=C=S)OC1.[Br-]

Technology Process of 1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide

There total 7 articles about 1-(2-Isothiocyanatoethyl)-4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide 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: 78.0%

: 1483-41-6
1-bromo-2-isothiocyanatoethane

: 155863-42-6
2-<6-(3,4-dihydro-2H-1-benzopyranyl)>-5-(4-pyridyl)oxazole

: 155863-02-8
1-<2-(thiocarbonylamino)ethyl>-4-<2-<6-(3,4-dihydro-2H-1-benzopyranyl)>-5-oxazolyl>pyridinium bromide

Guidance literature:: In toluene; for 72h; Heating;

Reference yield:

: 493-08-3
chromane

: 155863-02-8
1-<2-(thiocarbonylamino)ethyl>-4-<2-<6-(3,4-dihydro-2H-1-benzopyranyl)>-5-oxazolyl>pyridinium bromide

Guidance literature:: Multi-step reaction with 7 steps

1: 88 percent / AlCl₃ / 1,2-dichloro-ethane / 1 h / 0 °C

2: 71 percent / 25percent aq. NaOCl / 0.5 h / Heating

3: 94 percent / SOCl₂ / 1.5 h / Heating

4: 95 percent / triethylamine / toluene / Ambient temperature

5: 86 percent / 1 M aq. HCl / 0.5 h / Heating

6: 82 percent / SOCl₂ / 0.75 h / Heating

7: 78 percent / toluene / 72 h / Heating

With hydrogenchloride; sodium hypochlorite; aluminium trichloride; thionyl chloride; triethylamine; In 1,2-dichloro-ethane; toluene;

Reference yield:

: 58621-52-6
1-<6-(3,4-dihydro-2H-1-benzopyranyl)>ethanone

: 155863-02-8
1-<2-(thiocarbonylamino)ethyl>-4-<2-<6-(3,4-dihydro-2H-1-benzopyranyl)>-5-oxazolyl>pyridinium bromide

Guidance literature:: Multi-step reaction with 6 steps

1: 71 percent / 25percent aq. NaOCl / 0.5 h / Heating

2: 94 percent / SOCl₂ / 1.5 h / Heating

3: 95 percent / triethylamine / toluene / Ambient temperature

4: 86 percent / 1 M aq. HCl / 0.5 h / Heating

5: 82 percent / SOCl₂ / 0.75 h / Heating

6: 78 percent / toluene / 72 h / Heating

With hydrogenchloride; sodium hypochlorite; thionyl chloride; triethylamine; In toluene;