Batefenterol

Base Information

Chemical Name:Batefenterol
CAS No.:743461-65-6
Molecular Formula:C40H42ClN5O7
Molecular Weight:740.24
Hs Code.:
UNII:1IAT42T80T
Nikkaji Number:J3.522.159J
Wikidata:Q27252454
NCI Thesaurus Code:C166503
Pharos Ligand ID:P26N15V8NVTV
Metabolomics Workbench ID:153499
ChEMBL ID:CHEMBL3039518
Mol file:743461-65-6.mol

Synonyms:batefenterol;GSK961081

Suppliers and Price of Batefenterol

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

DC Chemicals
Batefenterol >98%
1 g
$ 2700.00

DC Chemicals
Batefenterol >98%
100 mg
$ 700.00

ChemScene
Batefenterol 98.17%
10mg
$ 252.00

ChemScene
Batefenterol 98.17%
5mg
$ 168.00

ChemScene
Batefenterol 98.17%
100mg
$ 1188.00

ChemScene
Batefenterol 98.17%
50mg
$ 780.00

Chemenu
(R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl[1,1''-biphenyl]-2-ylcarbamate 97%
100mg
$ 888.00

Cayman Chemical
Batefenterol ≥98%
5mg
$ 166.00

Cayman Chemical
Batefenterol ≥98%
1mg
$ 39.00

Cayman Chemical
Batefenterol ≥98%
25mg
$ 683.00

Total 15 raw suppliers

Chemical Property of Batefenterol

Chemical Property:

Boiling Point:948.3±65.0 °C(Predicted)
PKA:8.89±0.20(Predicted)
PSA：165.25000
Density:1.41±0.1 g/cm3(Predicted)
LogP:6.90240
XLogP3:4.4
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:14
Exact Mass:739.2772764
Heavy Atom Count:53
Complexity:1230

Purity/Quality:

99%, ^*data from raw suppliers

Batefenterol >98% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:COC1=CC(=C(C=C1CNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
Isomeric SMILES:COC1=CC(=C(C=C1CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
Recent ClinicalTrials:An Investigation Of The Interaction Of GSK961081 With Inhaled Beta-Agonist And Anti-Muscarinic Drugs.
Recent EU Clinical Trials:Study 201012: A Dose-Finding Study of batefenterol (GSK961081) via Dry Powder Inhaler in Patients with COPD.

Technology Process of Batefenterol

There total 6 articles about Batefenterol 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:

: 743461-64-5
biphenyl-2-ylcarbamic Acid 1-[2-(4-{[(R)-2-(tert-Butyldimethylsilanyloxy)-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]methyl}-2-chloro-5-methoxy-phenylcarbamoyl)ethyl]piperidin-4-yl Ester

: 743461-65-6
(R)-1-(3-((2-chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl) piperidin-4-yl[1,1'-biphenyl]-2-ylcarbamate

Guidance literature:: With triethylamine tris(hydrogen fluoride); In dichloromethane; at 20 ℃; for 45h;

Reference yield:

: 1225223-05-1
C₁₄H₂₁N₃O₄

: 743461-65-6
(R)-1-(3-((2-chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl) piperidin-4-yl[1,1'-biphenyl]-2-ylcarbamate

Guidance literature:: Multi-step reaction with 6 steps

1.1: sodium hexamethyldisilazane / tetrahydrofuran / 3 h / 0 °C

2.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C / Cooling with ice

3.1: tetrahydrofuran; methanol / 16 h / 60 °C

4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / -20 °C

4.2: 6 h

5.1: dichloromethane; methanol / 2 h / 25 °C

5.2: 24 h / 25 °C

6.1: triethylamine hydrofluoride / dichloromethane / 48 h / 25 °C

6.2: 2 h

With sodium hexamethyldisilazane; triethylamine hydrofluoride; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; In tetrahydrofuran; methanol; dichloromethane;

Reference yield:

: C₂₃H₂₈N₂O₄

: 743461-65-6
(R)-1-(3-((2-chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl) piperidin-4-yl[1,1'-biphenyl]-2-ylcarbamate

Guidance literature:: Multi-step reaction with 5 steps

1.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C / Cooling with ice

2.1: tetrahydrofuran; methanol / 16 h / 60 °C

3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0.17 h / -20 °C

3.2: 6 h

4.1: dichloromethane; methanol / 2 h / 25 °C

4.2: 24 h / 25 °C

5.1: triethylamine hydrofluoride / dichloromethane / 48 h / 25 °C

5.2: 2 h

With triethylamine hydrofluoride; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; In tetrahydrofuran; methanol; dichloromethane;