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[ CAS No. 46052-84-0 ] {[proInfo.proName]}

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Chemical Structure| 46052-84-0
Chemical Structure| 46052-84-0
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Product Details of [ 46052-84-0 ]

CAS No. :46052-84-0 MDL No. :
Formula : C8H4Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XBCGIUJJUZHWMC-UHFFFAOYSA-N
M.W : 203.02 Pubchem ID :608540
Synonyms :

Calculated chemistry of [ 46052-84-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.24
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 2.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.444 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.725 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0596 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 46052-84-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 46052-84-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 46052-84-0 ]

[ 46052-84-0 ] Synthesis Path-Downstream   1~50

  • 2
  • [ 681464-04-0 ]
  • [ 46052-84-0 ]
YieldReaction ConditionsOperation in experiment
40% With water; silver nitrate In acetone at 65℃; for 2h; 159 Intermediate 159e: 2,5-dichlorobenzene-l,4-dicarbaIdehyde To a solution of intermediate 159d (15 g, 30.57 mmoi, 1.00 equiv) in acetone (100 mL) was added a solution of AgN03 (21.8 g, 128.31 mmol, 4.20 equiv) in water (30 mL) dropwise with stirring at 65 °C. The resulting solution was stirred for 2 h at 65 °C in an oil bath. The resulting solution was diluted with 500 mL of ethyl acetate. The resulting mixture was washed with 1 x 100 mL of water, 1 x 120 mL of hydrogen chloride ( IN), 1 x 100 mL of NaHC03 (sat.) and 1 x 100 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1 :20~EA) to afford 2.5 g (40%) of intermediate 159e as a light yellow solid.
40% With silver nitrate In water; acetone at 65℃; for 2h;
With sulfuric acid at 125 - 130℃; unter vermindertem Druck;
  • 3
  • [ 46052-84-0 ]
  • [ 22483-09-6 ]
  • [ 85575-11-7 ]
YieldReaction ConditionsOperation in experiment
97% In toluene for 20h; Heating;
  • 4
  • [ 46052-84-0 ]
  • {2,5-Dichloro-4-[(2,2-dimethoxy-ethylamino)-methyl]-benzyl}-(2,2-dimethoxy-ethyl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / toluene / 20 h / Heating 2: NaBH4 / methanol / 1) 10-15 deg C, 2 h, 2) r.t., 4 h
  • 5
  • [ 1124-05-6 ]
  • [ 46052-84-0 ]
YieldReaction ConditionsOperation in experiment
30% With chromium(VI) oxide; sulfuric acid; acetic anhydride; acetic acid; at 20℃; for 6h; To a mixture of acetic acid (300 g, 5.00 mol, 25.0 equiv), acetic anhydride (600 g, 5.88 mol, 29.4 equiv) and sulfuric acid (90.0 g, 899 mmol, 4.50 equiv, 98%) at 0-10 C was added 1,4- dichloro-2,5-dimethylbenzene (35.0 g. 200 mmol, 1.00 equiv), and followed by addition of chromium trioxide (60.0 g, 600 mmol, 3.00 equiv) in several batches over 2 h. The resulting solution was stirred for 4 h at room temperature, and then quenched by the addition of 2000 mL of crushed ice. The resulting solution was extracted with 3x1000 mL of ethyl acetate and the organic layers were combined and concentrated under reduced pressure to give a solid. The solid was added to a mixture of ethanol (300 mL), water (300 mL), and sulfuric acid (30 mL), and the mixture was heated to reflux for 3 h and then cooled. The solids were collected by filtration. The solid was purified by column with ethyl acetate/petroleum ether (1 :30) to give 12 g (30%) of 2,5- dichloroterephthalaldehyde as a white solid.
  • 6
  • [ 106-42-3 ]
  • [ 46052-84-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: iron; chlorine / 12 - 15 °C 2: tetrachlorobenzene; chlorine / 120 - 130 °C / Irradiation 3: concentrated sulfuric acid / 125 - 130 °C / unter vermindertem Druck
Multi-step reaction with 3 steps 1: iron; chlorine / 12 - 15 °C 2: bromine / 210 °C / Irradiation 3: concentrated sulfuric acid / 125 - 130 °C / unter vermindertem Druck
  • 7
  • [ 46052-84-0 ]
  • [ 108-98-5 ]
  • [ 954149-19-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In water; N,N-dimethyl-formamide 16 2,5-Bis-phenylsulfanyl-benzene-1,4-dicarbaldehyde EXAMPLE 16 2,5-Bis-phenylsulfanyl-benzene-1,4-dicarbaldehyde A 500 ml Schlenk flask is charged under an inert atmosphere with 2,5-Dichloro-benzene-1,4-dicarbaldehyde (30.45 g, 0.15 mol), potassium carbonate (62.1 g, 0.45 mol) and dry DMF (200 ml). The flask is immersed in an oil bath of 80° C., and then without delay thiophenol (33.0 g, 0.3 mol) is added via a dropping funnel within 15 minutes. To the formed brown suspension is added water (ca. 100 ml) and the mixture is stirred for another 5 minutes. Then the contents of the flask are poured as a thin stream into a beaker which containd 2 L of vigorously stirred water. A yellow solid precipitates, and the mixture is stirred for another hour. The solid is then filtered off, washed with water (twice 250 ml), and recrystallized without further drying from THF (ca. 200 ml). The crystals of the product are filtered off, washed with little iso-propanol (ca. 50 ml) and dried to give the product (36.75 g). From the mother liquors most of the THF is removed on the rotavapor which leads to the crystallisation of another crop. This material is also filtered off and washed with little iso-propanol to give another 4.72 g of product. Bright yellow crystals, mp. 163° C. 1H-NMR (CDCl3, 300 MHz) δ 7.39 (phenyl para H); 7.40 (phenyl ortho H)); 7.41 (phenyl meta H); 7.58 (s, aryl CH); 10.27 (s, 1H, CHO). 13C-NMR (CDCl3, 75 MHz) δ 129.18 (phenyl para CH); 130.19 (phenyl ortho CH); 132.47 (phenyl ipso C); 133.20 (phenyl meta CH); 133.75 (aryl CH); 136.79 (CCHO); 139.54 (CS); 190.45 (CHO).
  • 8
  • [ 46052-84-0 ]
  • [ 1445985-05-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C
Multi-step reaction with 2 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C
  • 9
  • [ 46052-84-0 ]
  • [ 1445985-06-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C
Multi-step reaction with 3 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C
  • 10
  • [ 46052-84-0 ]
  • [ 1445985-07-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C
Multi-step reaction with 4 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C
  • 11
  • [ 46052-84-0 ]
  • [ 1445985-08-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C
Multi-step reaction with 5 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C 5: potassium carbonate / acetonitrile / 20 °C
  • 12
  • [ 46052-84-0 ]
  • [ 1445985-09-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C
Multi-step reaction with 6 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C
  • 13
  • [ 46052-84-0 ]
  • 3-(2,5-dichloro-4-(((S)-2-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)pyrrolidin-1-yl)methyl)phenyl)-N-methyl-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)propanamide bis(trifluoroacetate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 20 °C
  • 14
  • [ 46052-84-0 ]
  • [ 1445985-38-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C 5: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 30 °C
  • 15
  • [ 46052-84-0 ]
  • [ 1445985-39-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C 5: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 30 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C
  • 16
  • [ 46052-84-0 ]
  • [ 1445982-24-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: rhodium contaminated with carbon; hydrogen / ethyl acetate / 20 °C 4: N-Bromosuccinimide; triphenylphosphine / tetrahydrofuran; dichloromethane / 2 h / 20 °C 5: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 30 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 20 °C
  • 17
  • [ 46052-84-0 ]
  • [ 1445985-54-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: triphenylphosphine; diethylazodicarboxylate / toluene / 3 h / 0 - 20 °C
Multi-step reaction with 2 steps 1: 1,2-dichloro-ethane / 1 h 2: triphenylphosphine; diethylazodicarboxylate / toluene / 3 h / 20 °C
  • 18
  • [ 46052-84-0 ]
  • [ 1445983-27-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: triphenylphosphine; diethylazodicarboxylate / toluene / 3 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / tetrahydrofuran / 20 °C
Multi-step reaction with 3 steps 1: 1,2-dichloro-ethane / 1 h 2: triphenylphosphine; diethylazodicarboxylate / toluene / 3 h / 20 °C 3: lithium hydroxide monohydrate; water / tetrahydrofuran
  • 19
  • [ 46052-84-0 ]
  • 2-((2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)benzyl)thio)-1-methyl-N((2S,3R,4R,5R)-pentahydroxyhexyl)-1H-imidazole-5-carboxamide trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 1,2-dichloro-ethane / 1 h 2: triphenylphosphine; diethylazodicarboxylate / toluene / 3 h / 20 °C 3: lithium hydroxide monohydrate; water / tetrahydrofuran 4: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
  • 20
  • [ 46052-84-0 ]
  • [ 59159-39-6 ]
  • [ 1445985-04-5 ]
YieldReaction ConditionsOperation in experiment
66% With sodium hydroxide; In dichloromethane; water; at 0℃; for 1h; To a solution of 2,5-dichloroterephthalaldehyde (10.0 g, 49.3 mmol, 1.00 equiv) in dichloromethane (200 mL) at 0 C was added (2-(tert-butoxy)-2- oxoethyl)triphenylphosphanium bromide (15.9 g, 34.8 mmol, 0.70 equiv), and followed by addition of a solution of sodium hydroxide (9.9 g, 0.25 mol, 5.00 equiv) in water (14.5 mL) dropwise with stirring. The resulting solution was stirred for 1 h at 0 C. The resulting mixture was concentratedconcentrated under reduced pressure. The residue was purified by column with ethyl acetate/petroleum ether (1 :200-1:30) to give 9.8 g (66%) of tert-butyl 3-(2,5-dichloro-4-formylphenyl)acrylate as a white solid.
  • 21
  • [ 1445985-48-7 ]
  • [ 46052-84-0 ]
  • [ 1445983-24-3 ]
YieldReaction ConditionsOperation in experiment
42% Stage #1: 1-cyclopropyl-4-[[(4R)-1,3-thiazolidin-4-yl]carbonyl]-1,2,3,4-tetrahydroquinoxaline; 2,5-dichloroterephthalic dicarboxaldehyde In 1,2-dichloro-ethane for 1h; Stage #2: With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane 159 To a solution of mtermediate 159e (2.4 g, 11.82 mmol, 1.20 equiv) in 1,2-dichloroethane (60.0 mL) was added. 159c (3.0 g, 10.37 mmol, 1.00 equiv) and the mixture was stirred for 1 h. To this was added NaBH(OAc)3 (8.8 g, 41.53 mmol, 4.00 equiv) in several batches and the resulting solution was stirred overnight. The reaction was then quenched by the addition of 100 mL of water and extracted with 3 x 100 mL of dichloromethane. The combined organic layers were washed with 1 x 100 mL of brine, dried over anhydrous sodium sulfate, and concentrated under vacuum. The residue was applied onto a silica gel column with ethyl acetate/petroleum ether (1 :20-1 :8) to afford 2.1 g (42%) of Example 159 as a while solid.
42% With sodium tris(acetoxy)borohydride; acetic acid In 1,2-dichloro-ethane
  • 22
  • [ 46052-84-0 ]
  • 3-((2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)benzyl)oxy)-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h
  • 23
  • [ 46052-84-0 ]
  • [ 1445984-66-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide
  • 24
  • [ 46052-84-0 ]
  • [ 1445984-68-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide
  • 25
  • [ 46052-84-0 ]
  • 1-(2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)benzyl)-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)-1H-pyrazole-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide
  • 26
  • [ 46052-84-0 ]
  • 5-((2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)benzyl)oxy)-1-methyl-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)-1H-pyrazole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide
  • 27
  • [ 46052-84-0 ]
  • C29H35Cl2N3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C
  • 28
  • [ 46052-84-0 ]
  • C25H27Cl2N3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C
  • 29
  • [ 46052-84-0 ]
  • C30H36Cl2FN3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C
  • 30
  • [ 46052-84-0 ]
  • C26H28Cl2FN3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C
  • 31
  • [ 46052-84-0 ]
  • C31H31Cl2N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C
  • 32
  • [ 46052-84-0 ]
  • [ 1445986-02-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C
  • 33
  • [ 46052-84-0 ]
  • C31H31Cl2N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C
  • 34
  • [ 46052-84-0 ]
  • C30H29Cl2N3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C
  • 35
  • [ 46052-84-0 ]
  • C30H30Cl2N4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C
  • 36
  • [ 46052-84-0 ]
  • C29H28Cl2N4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C
  • 37
  • [ 46052-84-0 ]
  • C30H30Cl2N4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C
  • 38
  • [ 46052-84-0 ]
  • C29H28Cl2N4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C
  • 39
  • [ 46052-84-0 ]
  • C29H31Cl2N5O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C
  • 40
  • [ 46052-84-0 ]
  • [ 1445984-15-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C
  • 41
  • [ 46052-84-0 ]
  • C28H29Cl2N5O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C
  • 42
  • [ 46052-84-0 ]
  • [ 1445984-14-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C
  • 43
  • [ 46052-84-0 ]
  • 3-(2,5-dichloro-4-[[(2S)-2-[(4-cyclopropyl-1,2,3,4-tetrahydroquinoxalin-1-yl)carbonyl]pyrrolidin-1-yl]methyl]phenyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C
  • 44
  • [ 46052-84-0 ]
  • 3-(2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)phenyl)-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C
  • 45
  • [ 46052-84-0 ]
  • [ 1445984-19-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C
  • 46
  • [ 46052-84-0 ]
  • 3-(2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)phenyl)-N-methyl-N-((2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl)propanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C
  • 47
  • [ 46052-84-0 ]
  • 4-(2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)benzyloxy)-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: di-isopropyl azodicarboxylate; triphenylphosphine / dichloromethane / 16 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / 1,4-dioxane / 2 h / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h
  • 48
  • [ 46052-84-0 ]
  • 2-((2,5-dichloro-4-(((R)-4-(4-cyclopropyl-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)thiazolidin-3-yl)methyl)benzyl)thio)-1-methyl-N-((2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl)-1H-imidazole-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: acetic acid; sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane 2: triphenylphosphine; diethylazodicarboxylate / toluene / 3 h / 0 - 20 °C 3: lithium hydroxide monohydrate; water / tetrahydrofuran / 20 °C 4: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide
  • 49
  • [ 46052-84-0 ]
  • [ 1445984-46-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide / dichloromethane; water / 1 h / 0 °C 2: sodium tetrahydroborate / methanol / 1 h / 20 °C 3: hydrogen; rhodium contaminated with carbon / ethyl acetate / 20 °C 4: triphenylphosphine; N-Bromosuccinimide / dichloromethane; tetrahydrofuran / 2 h / 0 °C 5: potassium carbonate / acetonitrile / 20 °C 6: trimethylsilyl bromide / dichloromethane / 2 h / 20 °C 7: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 20 °C
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