Etamicastat

Base Information

Chemical Name:Etamicastat
CAS No.:760173-05-5
Molecular Formula:C14H15F2N3OS
Molecular Weight:311.355
Hs Code.:
UNII:9X96V6DBU4
DSSTox Substance ID:DTXSID00226940
NCI Thesaurus Code:C90846
Metabolomics Workbench ID:155396
ChEMBL ID:CHEMBL1196088
Mol file:760173-05-5.mol

Synonyms:5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione;5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione hydrochloride;BIA 5-453;BIA-5-453;etamicastat

Suppliers and Price of Etamicastat

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
ETAMICASTAT 95.00%
5MG
$ 502.19

Total 7 raw suppliers

Chemical Property of Etamicastat

Chemical Property:

Boiling Point:435.308 °C at 760 mmHg
Flash Point:217.067 °C
PSA：91.87000
Density:1.444 g/cm³
LogP:2.82770
XLogP3:1.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:311.09038961
Heavy Atom Count:21
Complexity:448

Purity/Quality:

99% ^*data from raw suppliers

ETAMICASTAT 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1C(COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN
Isomeric SMILES:C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN
Recent ClinicalTrials:Tolerability, Pharmacokinetics and Pharmacodynamics of Multiple Rising Dose Regimens of BIA 5-453

Technology Process of Etamicastat

There total 17 articles about Etamicastat 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%

: 677773-32-9
Etamicastat hydrochloride

: 760173-05-5
(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione

Guidance literature:: With sodium hydroxide; In dichloromethane; water; isopropyl alcohol; at 35 - 38 ℃; for 0.166667 - 0.25h;

Reference yield:

: 1044596-95-3
(R)-2-{2-[3-(6,8-difluorochroman-3-yl)-2-thioxo-2,3-dihydro-1H-imidazol-4-yl]ethyl}isoindole-1,3-dione

: 760173-05-5
(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione

Guidance literature:: With sodium tetrahydroborate; In dichloromethane; water; isopropyl alcohol; at 20 - 25 ℃; for 16h;
DOI:10.1021/op300012d

Reference yield:

: 939759-01-0
(R)-3-amino-6,8-difluorochroman

: 760173-05-5
(R)-5-(2-aminoethyl)-1-(6,8-difluorochroman-3-yl)-1,3-dihydroimidazole-2-thione

Guidance literature:: Multi-step reaction with 3 steps

1: ethanol; water / 1 h / 20 °C

2: acetic acid / 2 - 4 h / 100 °C

3: sodium tetrahydroborate / dichloromethane; water; isopropyl alcohol / 16 h / 20 - 25 °C

With sodium tetrahydroborate; acetic acid; In ethanol; dichloromethane; water; isopropyl alcohol;
DOI:10.1021/op300012d