Retosiban

Base Information Edit

Chemical Name:Retosiban
CAS No.:820957-38-8
Molecular Formula:C₂₇H₃₄N₄O₅
Molecular Weight:494.591
Hs Code.:
UNII:GIE06H28OX
ChEMBL ID:CHEMBL429736
DSSTox Substance ID:DTXSID00231559
Metabolomics Workbench ID:152913
NCI Thesaurus Code:C76681
Nikkaji Number:J3.542.064I
Pharos Ligand ID:KKLACJVPDPJL
Wikidata:Q7316883
Wikipedia:Retosiban
Mol file:820957-38-8.mol

Synonyms:(3R,6R)-3-Indan-2-yl-1-((1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl)-6-((1S)-1-methylpropyl)-2,5-piperazinedione;GSK221149A;retosiban

Suppliers and Price of Retosiban

Supply Marketing:Edit

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

ChemScene
Retosiban 98.97%
100mg
$ 5500.00

ChemScene
Retosiban 98.97%
50mg
$ 3500.00

ChemScene
Retosiban 98.97%
10mg
$ 1100.00

ChemScene
Retosiban 98.97%
5mg
$ 680.00

American Custom Chemicals Corporation
GSK-221149 95.00%
5MG
$ 501.96

Total 9 raw suppliers

Chemical Property of Retosiban Edit

Chemical Property:

Boiling Point:770.0±60.0 °C(Predicted)
PKA:13.07±0.60(Predicted)
PSA：108.47000
Density:1.257±0.06 g/cm3(Predicted)
LogP:2.19130
XLogP3:2.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:494.25292020
Heavy Atom Count:36
Complexity:819

Purity/Quality:

99%min ^*data from raw suppliers

Retosiban 98.97% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC(C)C1C(=O)NC(C(=O)N1C(C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4
Isomeric SMILES:CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4
Recent ClinicalTrials:A Randomized Study Comparing the Efficacy and Safety of Retosiban Versus Atosiban for Women in Spontaneous Preterm Labour
Recent EU Clinical Trials:Randomized, Double-Blind, Multicenter, Phase III Study Comparing the Efficacy and Safety of Retosiban Versus Placebo for Women in Spontaneous Preterm Labor
Recent NIPH Clinical Trials:None

Technology Process of Retosiban

There total 3 articles about Retosiban 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:

: 110-91-8,99108-56-2
morpholine

: 820957-45-7
{(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}(2-methyl-1,3-oxazol-4-yl)acetic acid

: 820957-38-8
Retosiban

Guidance literature:: With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20 ℃; for 96h; Product distribution / selectivity;

Reference yield:

: 110-91-8,99108-56-2
morpholine

: 820957-45-7
{(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}(2-methyl-1,3-oxazol-4-yl)acetic acid

: 820957-38-8
Retosiban

: C₂₇H₃₄N₄O₅

Guidance literature:: {(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}(2-methyl-1,3-oxazol-4-yl)acetic acid; With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; In dichloromethane; for 1h;

morpholine; In dichloromethane; Further stages.;
DOI:10.1016/j.bmcl.2007.11.008