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CAS 5292-43-3
1,1-Dimethylethyl monobromoacetatetert-butyl 2-bromoacetate
Codes: (II)122568-5-a, VILD-012, FLUTI-011, MITI-017
Application context (from source-drug indications)
Attention deficit hyperactivity disorderClonidine Hydrochloride (Tris Pharma)HypertensionClonidine Hydrochloride (Tris Pharma)Type 2 diabetesVildagliptinSchizophreniaVildagliptinDyslipidaemiaVildagliptinInsulin resistanceVildagliptinType 1 diabetesVildagliptinDiabetesVildagliptinAsthmaFluticasone Propionate/Formoterol Fumarate HydrateChronic obstructive pulmonary diseaseFluticasone Propionate/Formoterol Fumarate HydrateNasal congestionFluticasone PropionateAllergic rhinitisFluticasone Propionate鼻息肉Fluticasone PropionateRhinitisFluticasone Propionate扁平苔藓Fluticasone PropionateRashFluticasone PropionateType 2 diabetesMitiglinideDiabetesMitiglinide
Source drugs (routes using this intermediate)
| Drug | Tier | Expiry |
|---|---|---|
| Clonidine Hydrochloride (Tris Pharma) | Tier C — Watch / trade | - |
| Vildagliptin | Tier B — Position early | - |
| Fluticasone Propionate/Formoterol Fumarate Hydrate | Tier C — Watch / trade | - |
| Fluticasone Propionate | Tier B — Position early | - |
| Mitiglinide | Tier C — Watch / trade | - |
Position in synthesis routes (up/downstream chain)
Ordered by route registration; left → right is the synthesis direction. The highlighted node is the current CAS; others link to their own profiles.
2-Mercaptoimidazoline→1,1-Dimethylethyl monobromoacetate→tert-Butyl [(4,5-dihydro-1H-imidazol-2-yl)sulfanyl]acetate hydrogen bromide→Methyl 2-[(2-tert-butoxy-2-oxoethyl)sulfanyl]-4,5-dihydro-1H-imidazole-1-carboxylate→2,6-Dichloroaniline
(S)-pyrrolidine-2-carboxamide→(1s,3r,5R,7S)-3-aminoadamantan-1-ol→(3s,5s,7s)-adamantan-1-amine hydrochloride→tert-butyl 2-bromoacetate→tert-butyl ((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)glycinate→((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)glycine→(S)-pyrrolidine-2-carbonitrile→methyl L-prolinate hydrochloride
(S)-pyrrolidine-2-carboxamide→(3s,5s,7s)-adamantan-1-amine hydrochloride→tert-butyl 2-bromoacetate→((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)glycine→(S)-pyrrolidine-2-carbonitrile→methyl L-prolinate hydrochloride→tert-butyl ((3s,5s,7s)-adamantan-1-yl)glycinate→((3s,5s,7s)-adamantan-1-yl)glycine→tert-butyl (S)-2-carbamoylpyrrolidine-1-carboxylate
Fluticasone Propionate/Formoterol Fumarate HydrateOptimised routesteps: 5total yield: 0.041 g (Fluticasone propionate)
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(propionyloxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbothioic S-acid→tert-butyl 2-bromoacetate→(6S,9R,10S,11S,13S,16R,17R)-17-(((2-(tert-butoxy)-2-oxoethyl)thio)carbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate→(6S,9R,10S,11S,13S,16R,17R)-17-(((2-(tert-butoxy)-2-oxoethyl)thio)carbonyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate→2-(((6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-(propionyloxy)-11-(2,2,2-trifluoroacetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonyl)thio)acetic acid→(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(((fluoromethyl)thio)carbonyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(propionyloxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbothioic S-acid→tert-butyl 2-bromoacetate→(6S,9R,10S,11S,13S,16R,17R)-17-(((2-(tert-butoxy)-2-oxoethyl)thio)carbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate→(6S,9R,10S,11S,13S,16R,17R)-17-(((2-(tert-butoxy)-2-oxoethyl)thio)carbonyl)-6,9-difluoro-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate→2-(((6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-10,13,16-trimethyl-3-oxo-17-(propionyloxy)-11-(2,2,2-trifluoroacetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonyl)thio)acetic acid→(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(((fluoromethyl)thio)carbonyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetoxy)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate
(3aR,7aS)-octahydro-1H-isoindole→(S)-2-benzyl-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)-4-oxobutanoic acid→3-phenylpropanoic acid→(R)-4-benzyloxazolidin-2-one→(R)-4-benzyl-3-(3-phenylpropanoyl)oxazolidin-2-one→tert-butyl 2-bromoacetate→tert-butyl (S)-3-benzyl-4-((R)-4-benzyl-2-oxooxazolidin-3-yl)-4-oxobutanoate→(S)-3-benzyl-4-((R)-4-benzyl-2-oxooxazolidin-3-yl)-4-oxobutanoic acid→(S)-2-benzyl-1-((R)-4-benzyl-2-oxooxazolidin-3-yl)-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)butane-1,4-dione
(3aR,7aS)-octahydro-1H-isoindole→(S)-2-benzyl-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)-4-oxobutanoic acid→tert-butyl 2-bromoacetate→(3aS,6R)-8,8-dimethylhexahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide→3-phenylpropanoyl chloride→1-((3aS,6R)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-3-phenylpropan-1-one→tert-butyl (3S)-3-benzyl-4-((3aS,6R)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-4-oxobutanoate→(3S)-3-benzyl-4-((3aS,6R)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-4-oxobutanoic acid→(2S)-2-benzyl-1-((3aS,6R)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-4-((3aR,7aS)-octahydro-2H-isoindol-2-yl)butane-1,4-dione
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