4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid

Base Information

• Chemical Name: 4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid
• CAS No.: 100826-98-0
• Molecular Formula: C18H15 Cl N4 O2 S
• Molecular Weight: 386.8553
• DSSTox Substance ID: DTXSID90546346
• Mol file: 100826-98-0.mol

Synonyms:100826-98-0;4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid;3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid;6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic acid, 4-(2-chlorophenyl)-9-methyl-;PMBAOBLHUHELTG-UHFFFAOYSA-N;Desbromo Brotizolam 2-Propanoic Acid;SCHEMBL8928418;DTXSID90546346;AKOS030255350;J-000226;2-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]ethane-1-carboxylic acid;3-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]propanoic acid

Chemical Property of 4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid

Chemical Property:

• Vapor Pressure: 1.86E-17mmHg at 25°C
• Melting Point: 202-205°C
• Boiling Point: 643.8°C at 760 mmHg
• Flash Point: 343.2°C
• PSA: 108.61000
• Density: 1.54g/cm³
• LogP: 3.09440
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 386.0604246
• Heavy Atom Count: 26
• Complexity: 577

Purity/Quality:

97% ^*data from raw suppliers

4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoicAcid ^*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(S3)CCC(=O)O)C(=NC2)C4=CC=CC=C4Cl
• Uses: Intermediate in the preparation of platelet-activating factor (PAF) antagonists

Technology Process of 4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid

There total 11 articles about 4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic Acid 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: 98.0%

2-(2-carbomethoxyethyl)-4-(2-chlorophenyl)-9-methyl-6H-thieno-<3,2-f><1,2,4>triazolo-<4,3-a><1,4>-diazepine (100827-83-6) → 2-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-ethane-1-carboxylic acid (100826-98-0)

Guidance literature:

With potassium hydroxide; In methanol;

DOI:10.1002/jps.2600741205

Reference yield:

diethyl 2-(3-oxo-propyl)malonate (19515-61-8) → 2-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-ethane-1-carboxylic acid (100826-98-0)

Guidance literature:

Multi-step reaction with 10 steps

1: 74 percent / sulfur, Et₃N / dimethylformamide / 3 h / 60 - 70 °C

2: 30 g / KOH, water / methanol / 2 h / Heating

3: 45 percent / H₂SO₄ / 18 h / Ambient temperature

4: 92 percent / aq. NaHCO₃ / toluene / 1.5 h / 40 - 50 °C

5: 25 g / NH₃ / ethyl acetate / 3 h / Ambient temperature

6: 52 percent / silica gel / toluene / Heating

7: P₂S₅, NaHCO₃ / bis-(2-methoxy-ethyl) ether / 3 h / 70 - 80 °C

8: 6 g / hydrazine / tetrahydrofuran / 0.5 h / 45 - 80 °C

9: 80 percent / 1 h / 80 °C

10: 98 percent / KOH / methanol

With potassium hydroxide; tetraphosphorus decasulfide; sulfuric acid; ammonia; water; silica gel; sodium hydrogencarbonate; sulfur; triethylamine; hydrazine; In tetrahydrofuran; methanol; diethylene glycol dimethyl ether; ethyl acetate; N,N-dimethyl-formamide; toluene;

DOI:10.1002/jps.2600741205

Reference yield:

2-Chlorobenzoyl acetonitrile (40018-25-5) → 2-[4-(2-Chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-ethane-1-carboxylic acid (100826-98-0)

Guidance literature:

Multi-step reaction with 10 steps

1: 74 percent / sulfur, Et₃N / dimethylformamide / 3 h / 60 - 70 °C

2: 30 g / KOH, water / methanol / 2 h / Heating

3: 45 percent / H₂SO₄ / 18 h / Ambient temperature

4: 92 percent / aq. NaHCO₃ / toluene / 1.5 h / 40 - 50 °C

5: 25 g / NH₃ / ethyl acetate / 3 h / Ambient temperature

6: 52 percent / silica gel / toluene / Heating

7: P₂S₅, NaHCO₃ / bis-(2-methoxy-ethyl) ether / 3 h / 70 - 80 °C

8: 6 g / hydrazine / tetrahydrofuran / 0.5 h / 45 - 80 °C

9: 80 percent / 1 h / 80 °C

10: 98 percent / KOH / methanol

With potassium hydroxide; tetraphosphorus decasulfide; sulfuric acid; ammonia; water; silica gel; sodium hydrogencarbonate; sulfur; triethylamine; hydrazine; In tetrahydrofuran; methanol; diethylene glycol dimethyl ether; ethyl acetate; N,N-dimethyl-formamide; toluene;

DOI:10.1002/jps.2600741205

upstream raw materials:

2-(2-carbomethoxyethyl)-4-(2-chlorophenyl)-9-methyl-6H-thieno-<3,2-f><1,2,4>triazolo-<4,3-a><1,4>-diazepine

diethyl 2-(3-oxo-propyl)malonate

2-Chlorobenzoyl acetonitrile

3-(5-amino-4-(2-chlorobenzoyl)thiophen-2-yl)propionic acid

Downstream raw materials:

2-[2-(4,4-Dimethyloxazolin-2-yl)ethyl]-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine

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