2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

Base Information

Chemical Name:2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate
CAS No.:1333996-49-8
Molecular Formula:C₂HF₃O₂*C₂₁H₂₀N₄O₃
Molecular Weight:490.439
Hs Code.:

Synonyms:2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

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Chemical Property of 2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

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Technology Process of 2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

There total 15 articles about 2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate 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:

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

: 1333996-49-8
2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

Guidance literature:: Multi-step reaction with 8 steps

1.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 4 h / 20 °C

2.1: pyridine / toluene / 1.75 h / 110 °C / Inert atmosphere

3.1: dichloromethane / 2 h / 20 °C

4.1: potassium carbonate / acetonitrile / 1 h / 50 °C

5.1: water; sodium hydroxide / ethanol / 16 h / 20 °C

6.1: N-ethyl-N,N-diisopropylamine; HATU / 1-methyl-pyrrolidin-2-one; N,N-dimethyl-formamide / 0.08 h / 20 °C

6.2: 1 h / 20 °C

6.3: 0.08 h / 20 °C

7.1: pyridine / toluene / 3.5 h / Reflux

8.1: dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

With pyridine; oxalyl dichloride; water; potassium carbonate; N-ethyl-N,N-diisopropylamine; HATU; sodium hydroxide; In 1-methyl-pyrrolidin-2-one; ethanol; dichloromethane; N,N-dimethyl-formamide; toluene; acetonitrile;
DOI:10.1021/jm200609t

Reference yield:

: 1072948-37-8
3-cyano-4-[(1-methylethyl)oxy]benzoyl chloride

: 1333996-49-8
2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

Guidance literature:: Multi-step reaction with 7 steps

1.1: pyridine / toluene / 1.75 h / 110 °C / Inert atmosphere

2.1: dichloromethane / 2 h / 20 °C

3.1: potassium carbonate / acetonitrile / 1 h / 50 °C

4.1: water; sodium hydroxide / ethanol / 16 h / 20 °C

5.1: N-ethyl-N,N-diisopropylamine; HATU / 1-methyl-pyrrolidin-2-one; N,N-dimethyl-formamide / 0.08 h / 20 °C

5.2: 1 h / 20 °C

5.3: 0.08 h / 20 °C

6.1: pyridine / toluene / 3.5 h / Reflux

7.1: dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

With pyridine; water; potassium carbonate; N-ethyl-N,N-diisopropylamine; HATU; sodium hydroxide; In 1-methyl-pyrrolidin-2-one; ethanol; dichloromethane; N,N-dimethyl-formamide; toluene; acetonitrile;
DOI:10.1021/jm200609t

Reference yield:

: 1167416-80-9
2-bromo-6-{[(2-hydroxyethyl)amino]methyl}phenol

: 1333996-49-8
2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

Guidance literature:: Multi-step reaction with 6 steps

1: triethylamine / tetrahydrofuran; methanol / 74.5 h / 0 - 20 °C / Cooling with ice

2: di-isopropyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere; Cooling with ice

3: tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / 6 h / 100 °C / Inert atmosphere

4: hydroxylamine hydrochloride; sodium hydrogencarbonate / ethanol / 96 h / 60 °C

5: pyridine / toluene / 3.5 h / Reflux

6: dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

With pyridine; tetrakis(triphenylphosphine) palladium⁽⁰⁾; di-isopropyl azodicarboxylate; hydroxylamine hydrochloride; sodium hydrogencarbonate; triethylamine; triphenylphosphine; In tetrahydrofuran; methanol; ethanol; dichloromethane; N,N-dimethyl-formamide; toluene; 2: Mitsunobu reaction;
DOI:10.1021/jm200609t