Alprazolam 5,6-Epoxide

Base Information

• Chemical Name: Alprazolam 5,6-Epoxide
• CAS No.: 36916-14-0
• Molecular Formula: C17H13ClN4O
• Molecular Weight: 324.769
• ChEMBL ID: CHEMBL351137
• DSSTox Substance ID: DTXSID60505046
• Mol file: 36916-14-0.mol

Synonyms:36916-14-0;Alprazolam 5,6-Epoxide;CHEMBL351137;DTXSID60505046;Alprazolam 5,6-Epoxide (1mg/ml in Acetonitrile);14-Chloro-9-methyl-2-phenyl-3-oxa-4,7,8,10-tetrazatetracyclo[9.4.0.02,4.06,10]pentadeca-1(11),6,8,12,14-pentaene;3-Chloro-10-methyl-4b-phenyl-4bH,7H-oxazireno[2,3-d][1,2,4]triazolo[4,3-a][1,4]benzodiazepine

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Chemical Property of Alprazolam 5,6-Epoxide

Chemical Property:

• Melting Point: 169.5-170 °C (decomp)
• Boiling Point: 518.4±60.0 °C(Predicted)
• PKA: 1.92±0.40(Predicted)
• PSA: 46.25000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 3.12890
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 324.0777887
• Heavy Atom Count: 23
• Complexity: 474

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C4(N(C2)O4)C5=CC=CC=C5

Technology Process of Alprazolam 5,6-Epoxide

There total 2 articles about Alprazolam 5,6-Epoxide 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: 6.3%

alprazolam (28981-97-7) → 8-chloro-1-methyl-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine 5-oxide (30896-65-2) + 10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine (36916-14-0)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In ethanol; for 18h; Ambient temperature;

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)

Guidance literature:

entspr.Imin,m-Chlorperbenzoesaeure;neben N-Oxid;

Reference yield: 87.9%

10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine (36916-14-0) → 4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde (36916-20-8)

Guidance literature:

With dimethyl amine; In methanol; 1.) ice bath, 17 h 20 min, 2.) RT, 7 h 50 min;

DOI:10.1021/jm00180a012

upstream raw materials:

alprazolam

Downstream raw materials:

8-chloro-1-methyl-6-phenyl-4H-s-triazolo<4,3-a><1,4>benzodiazepine 5-oxide

4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde

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

4-Hydroxyalprazolam

Refernces