Israpafant

Base Information

• Chemical Name: Israpafant
• CAS No.: 117279-73-9
• Molecular Formula: C₂₈H₂₉ClN₄S
• Molecular Weight: 489.084
• UNII: O3MCV749SW
• DSSTox Substance ID: DTXSID5020312
• Nikkaji Number: J366.309D
• Wikipedia: Israpafant
• Wikidata: Q27881903
• NCI Thesaurus Code: C65987
• Pharos Ligand ID: UQXN5S7N6LXX
• ChEMBL ID: CHEMBL2107428
• Mol file: 117279-73-9.mol

Synonyms:4-(2-chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine;Y 24180;Y-24180

Chemical Property of Israpafant

Chemical Property:

• Vapor Pressure: 3.83E-16mmHg at 25°C
• Melting Point: 129.5-131.5°
• Boiling Point: 637.3°Cat760mmHg
• Flash Point: 339.2°C
• PSA: 71.31000
• Density: 1.26g/cm³
• LogP: 6.62190
• XLogP3: 7.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 488.1801458
• Heavy Atom Count: 34
• Complexity: 709

Purity/Quality:

97% ^*data from raw suppliers

ISRAPAFANT 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C

Technology Process of Israpafant

There total 13 articles about Israpafant 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:

1-phenyl-2-methylpropane (538-93-2) → 4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (117279-73-9)

Guidance literature:

Multi-step reaction with 11 steps

1: 93 percent / AlCl₃ / 1,2-dichloro-ethane / 4 h

2: 89 percent / hydrazine hydrate, potassium hydroxide / ethane-1,2-diol / 20 - 160 °C

3: NaBH₄, BF₃*OEt₂

4: 97 percent / CrO₃, celite, pyridine / CH₂Cl₂ / 1.5 h / Ambient temperature

5: 70 percent / triethylamine, sulfur / dimethylformamide / 4 h / 50 - 60 °C

6: 94 percent / CHCl₃ / 2 h / Heating

7: 1.) hydrazine hydrate, 2.) 35percent aq. HCl / 1.) MeOH, RT, 4 h, 2.) MeOH, reflux, 1.5 h

8: acetic acid / propan-2-ol / 20 h / Heating

9: P₂S₅ / CHCl₃ / 4 h / Heating

10: hydrazine hydrate / methanol / 1 h

11: toluene / 2 h / Heating

With pyridine; chromium(VI) oxide; hydrogenchloride; potassium hydroxide; sodium tetrahydroborate; aluminium trichloride; tetraphosphorus decasulfide; Celite; boron trifluoride diethyl etherate; sulfur; hydrazine hydrate; acetic acid; triethylamine; In methanol; dichloromethane; chloroform; ethylene glycol; 1,2-dichloro-ethane; N,N-dimethyl-formamide; isopropyl alcohol; toluene;

DOI:10.1016/0223-5234(96)85877-6

Reference yield:

4-(4-isobutylphenyl)-4-oxobutanoic acid (73120-67-9) → 4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (117279-73-9)

Guidance literature:

Multi-step reaction with 10 steps

1: 89 percent / hydrazine hydrate, potassium hydroxide / ethane-1,2-diol / 20 - 160 °C

2: NaBH₄, BF₃*OEt₂

3: 97 percent / CrO₃, celite, pyridine / CH₂Cl₂ / 1.5 h / Ambient temperature

4: 70 percent / triethylamine, sulfur / dimethylformamide / 4 h / 50 - 60 °C

5: 94 percent / CHCl₃ / 2 h / Heating

6: 1.) hydrazine hydrate, 2.) 35percent aq. HCl / 1.) MeOH, RT, 4 h, 2.) MeOH, reflux, 1.5 h

7: acetic acid / propan-2-ol / 20 h / Heating

8: P₂S₅ / CHCl₃ / 4 h / Heating

9: hydrazine hydrate / methanol / 1 h

10: toluene / 2 h / Heating

With pyridine; chromium(VI) oxide; hydrogenchloride; potassium hydroxide; sodium tetrahydroborate; tetraphosphorus decasulfide; Celite; boron trifluoride diethyl etherate; sulfur; hydrazine hydrate; acetic acid; triethylamine; In methanol; dichloromethane; chloroform; ethylene glycol; N,N-dimethyl-formamide; isopropyl alcohol; toluene;

DOI:10.1016/0223-5234(96)85877-6

Reference yield:

4-(4-Isobutyl-phenyl)-butan-1-ol (147598-20-7) → 4-(2-chlorophenyl)-2-[2-(4-isobutylphenyl)ethyl]-6,9-dimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine (117279-73-9)

Guidance literature:

Multi-step reaction with 8 steps

1: 97 percent / CrO₃, celite, pyridine / CH₂Cl₂ / 1.5 h / Ambient temperature

2: 70 percent / triethylamine, sulfur / dimethylformamide / 4 h / 50 - 60 °C

3: 94 percent / CHCl₃ / 2 h / Heating

4: 1.) hydrazine hydrate, 2.) 35percent aq. HCl / 1.) MeOH, RT, 4 h, 2.) MeOH, reflux, 1.5 h

5: acetic acid / propan-2-ol / 20 h / Heating

6: P₂S₅ / CHCl₃ / 4 h / Heating

7: hydrazine hydrate / methanol / 1 h

8: toluene / 2 h / Heating

With pyridine; chromium(VI) oxide; hydrogenchloride; tetraphosphorus decasulfide; Celite; sulfur; hydrazine hydrate; acetic acid; triethylamine; In methanol; dichloromethane; chloroform; N,N-dimethyl-formamide; isopropyl alcohol; toluene;

DOI:10.1016/0223-5234(96)85877-6

upstream raw materials:

Triethyl orthoacetate

[5-(2-Chloro-phenyl)-7-[2-(4-isobutyl-phenyl)-ethyl]-3-methyl-1,3-dihydro-thieno[2,3-e][1,4]diazepin-(2Z)-ylidene]-hydrazine

1-phenyl-2-methylpropane

4-(4-isobutylphenyl)-4-oxobutanoic acid

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