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CAS 107-02-8

2-Propen-1-oneacrylaldehyde2-PropenalAcrylaldehyde

Codes: (X)101438-68-a, GRAZ-019, Folic Acid-041, (XVII)965082-1-c

Application context (from source-drug indications)

Breast cancerPaclitaxel/Encequidar mesylateAdenocarcinomaPaclitaxel/Encequidar mesylateAngiosarcomaPaclitaxel/Encequidar mesylateSolid tumourPaclitaxel/Encequidar mesylateHepatitis CGrazoprevir HydrateHIV infectionGrazoprevir HydrateChronic hepatitis CGrazoprevir HydrateRenal impairmentGrazoprevir HydrateEssential hypertensionEnalapril Maleate/Folic AcidPancreatic cancerPaclitaxelNon-small cell lung cancerPaclitaxelHodgkin's diseasePaclitaxelSeminomaPaclitaxelOvarian cancerPaclitaxelBreast cancerPaclitaxelMegaloblastic anaemiaFolic AcidFolate deficiencyFolic AcidNeural tube defectFolic AcidAnaemiaFolic AcidHot flushesFolic AcidHyperhomocysteinaemiaFolic AcidMarginal zone B-cell lymphomaOrelabrutinibMantle cell lymphomaOrelabrutinibChronic lymphocytic leukaemiaOrelabrutinibImmune thrombocytopenic purpuraOrelabrutinibSystemic lupus erythematosusOrelabrutinibMultiple sclerosisOrelabrutinib

Source drugs (routes using this intermediate)

DrugTierExpiry
Paclitaxel/Encequidar mesylateTier C — Watch / trade-
Grazoprevir HydrateTier C — Watch / trade-
Enalapril Maleate/Folic AcidTier C — Watch / trade-
PaclitaxelTier B — Position early-
Folic AcidTier C — Watch / trade-
OrelabrutinibTier 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.

Paclitaxel/Encequidar mesylateOptimised routesteps: 10total yield: /
Grazoprevir HydrateOriginator routesteps: 18total yield: 393 mg
4-methoxybenzene-1,2-diamine dihydrochloride→diethyl oxalate→6-methoxyquinoxaline-2,3-diol→3-chloro-7-methoxyquinoxalin-2-ol→(2S,4S)-1-tert-butyl 2-methyl 4-(((4-bromophenyl)sulfonyl)oxy)pyrrolidine-1,2-dicarboxylate→1-(tert-butyl) 2-methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-1,2-dicarboxylate→methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)pyrrolidine-2-carboxylate hydrochloride→(R)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-en-1-yl)cyclopropoxy)carbonyl)amino)butanoic acid→methyl (2S,4R)-4-((3-chloro-7-methoxyquinoxalin-2-yl)oxy)-1-((S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-en-1-yl)cyclopropoxy)carbonyl)amino)butanoyl)pyrrolidine-2-carboxylate→potassium trifluoro(vinyl)borate→methyl (2S,4R)-1-((S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-en-1-yl)cyclopropoxy)carbonyl)amino)butanoyl)-4-((7-methoxy-3-vinylquinoxalin-2-yl)oxy)pyrrolidine-2-carboxylate→GRAZ-012→methyl (33R,35S,91R,92R,5S,E)-5-(tert-butyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphan-13-ene-35-carboxylate→methyl (33R,35S,91R,92R,5S)-5-(tert-butyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxylate→(33R,35S,91R,92R,5S)-5-(tert-butyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxylic acid→(1R,2S)-1-amino-N-(cyclopropylsulfonyl)-2-vinylcyclopropanecarboxamide hydrochloride→(33R,35S,91R,92R,5S)-5-(tert-butyl)-N-((1R,2S)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylcyclopropyl)-17-methoxy-4,7-dioxo-2,8-dioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopropanacyclotetradecaphane-35-carboxamide→but-3-en-1-ylmagnesium bromide→acrylaldehyde→(E)-(hepta-1,6-dien-1-yloxy)trimethylsilane→trimethyl(2-(pent-4-en-1-yl)cyclopropoxy)silane→2-(pent-4-en-1-yl)cyclopropan-1-ol→(1R,2R)-2-(pent-4-en-1-yl)cyclopropyl acetate→(1R,2R)-2-(pent-4-en-1-yl)cyclopropan-1-ol→methyl (S)-2-isocyanato-3,3-dimethylbutanoate→methyl (S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-en-1-yl)cyclopropoxy)carbonyl)amino)butanoate
OrelabrutinibOptimised routesteps: 5total yield: /
2-(4-Phenoxyphenyl)-6-(piperidin-4-yl)pyridine-3-carboxamide→3-Nitropropanal→3-Oxo-3-(4-phenoxyphenyl)propanamide→1-Benzylpiperidin-4-one→1-[(4-Methoxyphenyl)methyl]piperidin-4-one→Acrylaldehyde→1,1-Dimethoxy-3-nitropropane→1,1-Diethoxy-3-nitropropane→1-Benzyl-4-(3,3-dimethoxy-1-nitropropyl)piperidin-4-ol→1-Benzyl-4-(3,3-diethoxy-1-nitropropyl)piperidin-4-ol→4-(3,3-Diethoxy-1-nitropropyl)-1-[(4-methoxyphenyl)methyl]piperidin-4-ol→(2Z)-5-(1-Benzyl-4-hydroxypiperidin-4-yl)-5-nitro-2-(4-phenoxybenzoyl)pent-2-enamide→(2Z)-5-[4-Hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-2-(4-phenoxybenzoyl)pent-2-enamide

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This is a CAS-level registry record: registrations across routes are merged. Supplier offers and buyer demands will be matched on this CAS as the primary key.