2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid

Base Information

Chemical Name:2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid
CAS No.:802904-66-1
Deprecated CAS:1263765-94-1
Molecular Formula:C₁₉H₁₇ClN₂O₃S
Molecular Weight:388.875
Hs Code.:
UNII:2AD53WQ2CX
ChEMBL ID:CHEMBL1914489
DSSTox Substance ID:DTXSID901025620
Metabolomics Workbench ID:153020
Pharos Ligand ID:JT69D9FHHVMK
Wikidata:Q27074719
Mol file:802904-66-1.mol

Synonyms:AZD1981

Suppliers and Price of 2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid

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

TRC
AZD1981
10mg
$ 1175.00

DC Chemicals
AZD1981 >98%
1 g
$ 1500.00

DC Chemicals
AZD1981 >98%
250 mg
$ 750.00

ChemScene
AZD1981 99.82%
50mg
$ 528.00

ChemScene
AZD1981 99.82%
100mg
$ 780.00

ChemScene
AZD1981 99.82%
5mg
$ 78.00

ChemScene
AZD1981 99.82%
10mg
$ 132.00

Cayman Chemical
AZD 1981 ≥98%
5mg
$ 102.00

Cayman Chemical
AZD 1981 ≥98%
25mg
$ 373.00

Cayman Chemical
AZD 1981 ≥98%
1mg
$ 28.00

Total 21 raw suppliers

Chemical Property of 2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid

Chemical Property:

Boiling Point:676.8±55.0 °C(Predicted)
PKA:4.06±0.10(Predicted)
PSA：100.12000
Density:1.37±0.1 g/cm3(Predicted)
LogP:5.44680
Solubility.:insoluble in H2O; insoluble in EtOH; ≥19.8 mg/mL in DMSO
XLogP3:4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:388.0648413
Heavy Atom Count:26
Complexity:527

Purity/Quality:

99%, ^*data from raw suppliers

AZD1981 ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C2=C(C=CC=C2N1CC(=O)O)NC(=O)C)SC3=CC=C(C=C3)Cl
Recent ClinicalTrials:Efficacy and Safety of Chemoattractant Receptor-homologous Molecule Expressed on T Helper Type 2 (CRTh2) Antagonist AZD1981 in Chronic Idiopathic Urticaria (CIU) Antihistamines
Recent EU Clinical Trials:A double-blind, placebo-controlled, randomised, parallel-group, phase-II, multi-centre study to assess the efficacy, safety and tolerability of 4 twice daily doses and 2 once daily doses of AZD1981 given as tablets during 12 weeks in asthmatic patients treated with inhaled corticosteroids and long-acting-β2-agonists.
Uses AZD 1981 is an orally available selective DP2 antagonist in the treatment of asthma.

Technology Process of 2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid

There total 15 articles about 2-(4-Acetamido-3-((4-chlorophenyl)thio)-2-methyl-1H-indol-1-yl)acetic acid 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: 97.0%

: 959619-21-7
(4-acetylamino-2-methyl-1H-indol-1-yl)acetic acid

: 802904-66-1
AZD-1981

Guidance literature:: 4,4'-dichlorodiphenyl disulfide; With trichloroisocyanuric acid; In ethyl acetate; at 20 ℃; for 0.25h;

(4-acetylamino-2-methyl-1H-indol-1-yl)acetic acid; In ethyl acetate; at 20 ℃; for 1.25h; Product distribution / selectivity;

Reference yield: 94.0%

: 646515-19-7
ethyl [4-acetylamino-3-(4-chlorophenylsulfanyl)-2-methyl-1H-indol-1-yl]acetate

: 802904-66-1
AZD-1981

Guidance literature:: With water; sodium hydroxide; In ethanol; at 59 - 65 ℃; for 0.5h; Inert atmosphere;

Reference yield:

: 1142-19-4
4,4'-dichlorodiphenyl disulfide

: 1260673-33-3
ethyl [4-(hydroxyimino)-2-methyl-4,5,6,7-tetrahydro-1H-indol-1-yl]acetate

: 108-24-7
acetic anhydride

: 802904-66-1
AZD-1981

Guidance literature:: ethyl [4-(hydroxyimino)-2-methyl-4,5,6,7-tetrahydro-1H-indol-1-yl]acetate; acetic anhydride; tetra-(n-butyl)ammonium iodide; In xylene; for 2h; Inert atmosphere; Reflux;

4,4'-dichlorodiphenyl disulfide; With trichloroisocyanuric acid; In ethyl acetate; at 20 ℃; for 1.16667h; Inert atmosphere;

With water; sodium hydroxide; In ethanol; at 20 ℃; for 2h; Inert atmosphere;