4-Acetoxy Alprazolam

Base Information

• Chemical Name: 4-Acetoxy Alprazolam
• CAS No.: 30896-67-4
• Molecular Formula: C19H15ClN4O2
• Molecular Weight: 366.807
• ChEMBL ID: CHEMBL157475
• DSSTox Substance ID: DTXSID00505045
• Mol file: 30896-67-4.mol

Synonyms:4-Acetoxy Alprazolam;30896-67-4;(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl) acetate;CHEMBL157475;SCHEMBL11705304;DTXSID00505045;AB53617;8-Chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl acetate

Chemical Property of 4-Acetoxy Alprazolam

Chemical Property:

• Melting Point: 213-214°C
• Boiling Point: 550.0±60.0 °C(Predicted)
• PKA: 1.42±0.60(Predicted)
• PSA: 69.37000
• Density: 1.40±0.1 g/cm3(Predicted)
• LogP: 3.07740
• Storage Temp.: Controlled Substance, -20?C Freezer
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 366.0883534
• Heavy Atom Count: 26
• Complexity: 566

Purity/Quality:

99% ^*data from raw suppliers

4-Acetoxy alprazolam ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2OC(=O)C)C4=CC=CC=C4
• Uses: A derivative of 4- Hydroxy Alprazolam

Technology Process of 4-Acetoxy Alprazolam

There total 5 articles about 4-Acetoxy Alprazolam 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: 70.7%

4-Hydroxyalprazolam (30896-57-2,144147-12-6) + acetic anhydride (108-24-7) → 8-chloro-4-hydroxy-1-methyl-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine acetate (30896-67-4)

Guidance literature:

With pyridine; for 18h; Ambient temperature;

DOI:10.1021/jm00180a012

Reference yield:

alprazolam (28981-97-7) → 8-chloro-4-hydroxy-1-methyl-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine acetate (30896-67-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 6.3 percent / m-chloroperoxybenzoic acid / ethanol / 18 h / Ambient temperature

2: 36 percent / AcOH / 0.5 h / Heating

With acetic acid; 3-chloro-benzenecarboperoxoic acid; In ethanol;

DOI:10.1021/jm00180a012

Reference yield:

10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine (36916-14-0) → 8-chloro-4-hydroxy-1-methyl-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine acetate (30896-67-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 15.7 percent / 1,3,5-trimethyl-benzene / 0.25 h / Heating

2: 36 percent / AcOH / 0.5 h / Heating

With acetic acid; In 1,3,5-trimethyl-benzene;

DOI:10.1021/jm00180a012

upstream raw materials:

4-Hydroxyalprazolam

acetic anhydride

alprazolam

10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine

Downstream raw materials:

4-Hydroxyalprazolam

8-chloro-5,6-dihydro-1-methyl-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepin-4-one

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