Ablukast

Base Information

Chemical Name:Ablukast
CAS No.:96566-25-5
Molecular Formula:C28H34 O8
Molecular Weight:498.573
Hs Code.:
UNII:000TKM5BBQ
DSSTox Substance ID:DTXSID20869277
Nikkaji Number:J380.208F
Wikipedia:Ablukast
Wikidata:Q4668103
NCI Thesaurus Code:C74132
ChEMBL ID:CHEMBL22016
Mol file:96566-25-5.mol

Synonyms:6-acetyl-7-(5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentyloxy)-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid;ablukast;Ro 23-3544;Ro-23-3544

Suppliers and Price of Ablukast

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
ABLUKAST 95.00%
5MG
$ 496.29

Total 1 raw suppliers

Chemical Property of Ablukast

Chemical Property:

Vapor Pressure:2.04E-22mmHg at 25°C
Boiling Point:730.8°Cat760mmHg
Flash Point:240.9°C
PSA：119.36000
Density:1.219g/cm³
LogP:5.15620
XLogP3:5.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:13
Exact Mass:498.22536804
Heavy Atom Count:36
Complexity:739

Purity/Quality:

98% ^*data from raw suppliers

ABLUKAST 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCCOC2=C(C=C3CCC(OC3=C2)C(=O)O)C(=O)C

Technology Process of Ablukast

There total 21 articles about Ablukast 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: 72.0%

: 120329-95-5
methyl (R,S)-6-acetyl-7-<5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy>-3,4-dihydro-2H-1-benzopyran-2-carboxylate

: 96566-25-5
Ro 23-3544

Guidance literature:: With lithium hydroxide; In tetrahydrofuran; water; for 6h; Ambient temperature;
DOI:10.1021/jm00128a028

Reference yield:

: 122443-78-1
rac-6-acetyl-3,4-dihydro-7-hydroxy-2H-1-benzopyran-2-carboxylic acid methyl ester

: 96566-25-5
Ro 23-3544

Guidance literature:: Multi-step reaction with 3 steps

1: 81.6 percent / K₂CO₃ / 18-crown-6 / acetonitrile / 22 h / Heating

2: 96.8 percent / K₂CO₃ / acetone; dimethylformamide / 5.5 h / Heating

3: 72 percent / LiOH*H₂O / tetrahydrofuran; H₂O / 6 h / Ambient temperature

With lithium hydroxide; potassium carbonate; 18-crown-6 ether; In tetrahydrofuran; water; N,N-dimethyl-formamide; acetone; acetonitrile;
DOI:10.1021/jm00128a028

Reference yield:

: 23866-72-0
ethyl 7-hydroxy-4-oxo-4H-chromen-2-carboxylate

: 96566-25-5
Ro 23-3544

Guidance literature:: Multi-step reaction with 6 steps

1: 73.4 percent / H₂ / 10percent Pd/C / acetic acid / 41 h / Ambient temperature

2: 79 percent / pyridine / 24 h / Ambient temperature

3: 1.) BF₃*Et₂O, AcOH, Ac₂O, 2.) p-TsOH*H₂O / 1.) reflux, 18.5 h, 2.) reflux, 20 h

4: 82.2 percent / K₂CO₃ / acetone; dimethylformamide / 27 h / Heating

5: K₂CO₃ / acetone; dimethylformamide / 5.5 h / Heating

6: LiOH*H₂O / tetrahydrofuran; H₂O / 6 h / Ambient temperature

With pyridine; lithium hydroxide; boron trifluoride diethyl etherate; hydrogen; acetic anhydride; potassium carbonate; toluene-4-sulfonic acid; acetic acid; palladium on activated charcoal; In tetrahydrofuran; water; acetic acid; N,N-dimethyl-formamide; acetone;
DOI:10.1021/jm00128a028