Pranazepide

Base Information

• Chemical Name: Pranazepide
• CAS No.: 150408-73-4
• Molecular Formula: C26H19 F N4 O2
• Molecular Weight: 438.461
• UNII: 10TO0RP68C
• DSSTox Substance ID: DTXSID8048785
• Nikkaji Number: J555.681C
• Wikidata: Q27088440
• NCI Thesaurus Code: C73171
• Pharos Ligand ID: QQLVW2RSVSH6
• ChEMBL ID: CHEMBL300072
• Mol file: 150408-73-4.mol

Synonyms:FK 480;FK480;FR 120480;FR-120480;FR120480;N-(1-(2-fluorophenyl)-3,4,6,7-tetrahydro-4-oxo-pyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-1H-indole-2-carboxamide

Chemical Property of Pranazepide

Chemical Property:

• Vapor Pressure: 5.96E-23mmHg at 25°C
• Boiling Point: 759.3°Cat760mmHg
• PKA: 13.16±0.40(Predicted)
• Flash Point: 413°C
• PSA: 81.05000
• Density: 1.45g/cm³
• LogP: 3.87860
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 438.14920402
• Heavy Atom Count: 33
• Complexity: 818

Purity/Quality:

99% ^*data from raw suppliers

FK-480 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN2C(=O)C(N=C(C3=CC=CC1=C32)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5
• Isomeric SMILES: C1CN2C(=O)[C@H](N=C(C3=CC=CC1=C32)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5

Technology Process of Pranazepide

There total 11 articles about Pranazepide 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: 62.0%

Indole-2-carboxylic acid (1477-50-5,1228050-17-6) + (3S)-3-amino-5-(2-fluorophenyl)-3,4,6,7-tetrahydropyrrolo<3,2,1-jk><1,4>benzodiazepin-4(3H)-one (129100-96-5) → (3S)-1-(2-fluorophenyl)-3,4,6,7-tetrahydro-3-(2-indolylcarbonylamino)-4-oxopyrrolo[3,2,1-jk][1,4]benzodiazepine (150408-73-4)

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 0 - 20 ℃; for 0.5h;

DOI:10.1248/cpb.42.2071

Reference yield:

1-indoline (496-15-1) → (3S)-1-(2-fluorophenyl)-3,4,6,7-tetrahydro-3-(2-indolylcarbonylamino)-4-oxopyrrolo[3,2,1-jk][1,4]benzodiazepine (150408-73-4)

Guidance literature:

Multi-step reaction with 9 steps

1: 1.) BCl₃, AlCl₃, 2.) 2N aq. HCl / 1.) toluene, reflux, 16 h, 2.) toluene, reflux, 2.5 h

2: 96 percent / pyridine / CH₂Cl₂ / 1 h / 0 °C

3: 90.3 percent / 50percent aq. NaOH, NH₂OH*HCl / ethanol / 2.5 h / 50 - 55 °C

4: 91.8 percent / 10 h / 105 °C

5: 95.8 percent / 1 N aq. NaOH / ethanol / 0.5 h

6: (iso-Pr)2NEt / CH₂Cl₂ / 1 h / Ambient temperature

7: methanol. NH₃ / CH₂Cl₂ / 2 h / Ambient temperature

8: via diastereomeric salt formation with L-(+)-tartaric acid with a catalytic amount of 3,5-dichlorosalicylaldehyde

9: 62 percent / 1-hydroxybenzotriazole, 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride, Et₃N / dimethylformamide / 0.5 h / 0 - 20 °C

With pyridine; hydrogenchloride; sodium hydroxide; aluminium trichloride; hydroxylamine hydrochloride; ammonia; boron trichloride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; In ethanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1248/cpb.42.2071

Reference yield:

2-fluorobenzonitrile (394-47-8) → (3S)-1-(2-fluorophenyl)-3,4,6,7-tetrahydro-3-(2-indolylcarbonylamino)-4-oxopyrrolo[3,2,1-jk][1,4]benzodiazepine (150408-73-4)

Guidance literature:

Multi-step reaction with 9 steps

1: 1.) BCl₃, AlCl₃, 2.) 2N aq. HCl / 1.) toluene, reflux, 16 h, 2.) toluene, reflux, 2.5 h

2: 96 percent / pyridine / CH₂Cl₂ / 1 h / 0 °C

3: 90.3 percent / 50percent aq. NaOH, NH₂OH*HCl / ethanol / 2.5 h / 50 - 55 °C

4: 91.8 percent / 10 h / 105 °C

5: 95.8 percent / 1 N aq. NaOH / ethanol / 0.5 h

6: (iso-Pr)2NEt / CH₂Cl₂ / 1 h / Ambient temperature

7: methanol. NH₃ / CH₂Cl₂ / 2 h / Ambient temperature

8: via diastereomeric salt formation with L-(+)-tartaric acid with a catalytic amount of 3,5-dichlorosalicylaldehyde

9: 62 percent / 1-hydroxybenzotriazole, 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride, Et₃N / dimethylformamide / 0.5 h / 0 - 20 °C

With pyridine; hydrogenchloride; sodium hydroxide; aluminium trichloride; hydroxylamine hydrochloride; ammonia; boron trichloride; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N-ethyl-N,N-diisopropylamine; In ethanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1248/cpb.42.2071

upstream raw materials:

Indole-2-carboxylic acid

(3S)-3-amino-5-(2-fluorophenyl)-3,4,6,7-tetrahydropyrrolo<3,2,1-jk><1,4>benzodiazepin-4(3H)-one

1-indoline

2-fluorobenzonitrile

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