5-Isothiocyanatoalrestatin

Base Information

Chemical Name:5-Isothiocyanatoalrestatin
CAS No.:103904-10-5
Molecular Formula:C₁₅H₈N₂O₄S
Molecular Weight:312.306
Hs Code.:
DSSTox Substance ID:DTXSID40146138
Nikkaji Number:J1.182.641E
ChEMBL ID:CHEMBL276870
Mol file:103904-10-5.mol

Synonyms:5-isothiocyanatoalrestatin

Suppliers and Price of 5-Isothiocyanatoalrestatin

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

Total 5 raw suppliers

Chemical Property of 5-Isothiocyanatoalrestatin

Chemical Property:

Vapor Pressure:2.39E-16mmHg at 25°C
Boiling Point:622.3°Cat760mmHg
Flash Point:330.2°C
PSA：120.82000
Density:1.54g/cm³
LogP:1.77160
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:3
Exact Mass:312.02047791
Heavy Atom Count:22
Complexity:572

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)CC(=O)O)N=C=S

Technology Process of 5-Isothiocyanatoalrestatin

There total 5 articles about 5-Isothiocyanatoalrestatin 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:

: 81-84-5
1,8-Naphthalic anhydride

: 103904-10-5
(5-Isothiocyanato-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid

Guidance literature:: Multi-step reaction with 5 steps

1: 73 percent / conc. H₂SO₄, conc. HNO₃ / 1.5 h / Ambient temperature

2: 79 percent / Et₃N / toluene / 6 h / Heating

3: 74 percent / H₂ / 5percent Pd/C / ethyl acetate / 3 h / 2068.6 Torr

4: 10percent aq. NaOH / methanol / 18 h / Ambient temperature

5: acetone; H₂O / 2 h / 0 - 20 °C

With sodium hydroxide; sulfuric acid; hydrogen; nitric acid; triethylamine; palladium on activated charcoal; In methanol; water; ethyl acetate; acetone; toluene;
DOI:10.1021/jm00161a040

Reference yield:

: 3027-38-1
3-nitro-1,8-naphthalic anhydride

: 103904-10-5
(5-Isothiocyanato-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid

Guidance literature:: Multi-step reaction with 4 steps

1: 79 percent / Et₃N / toluene / 6 h / Heating

2: 74 percent / H₂ / 5percent Pd/C / ethyl acetate / 3 h / 2068.6 Torr

3: 10percent aq. NaOH / methanol / 18 h / Ambient temperature

4: acetone; H₂O / 2 h / 0 - 20 °C

With sodium hydroxide; hydrogen; triethylamine; palladium on activated charcoal; In methanol; water; ethyl acetate; acetone; toluene;
DOI:10.1021/jm00161a040

Reference yield:

: 103884-82-8
5-nitro-1,3-dioxo-1H-benzisoquinoline-2(3H)-acetic acid methyl ester

: 103904-10-5
(5-Isothiocyanato-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid

Guidance literature:: Multi-step reaction with 3 steps

1: 74 percent / H₂ / 5percent Pd/C / ethyl acetate / 3 h / 2068.6 Torr

2: 10percent aq. NaOH / methanol / 18 h / Ambient temperature

3: acetone; H₂O / 2 h / 0 - 20 °C

With sodium hydroxide; hydrogen; palladium on activated charcoal; In methanol; water; ethyl acetate; acetone;
DOI:10.1021/jm00161a040