2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine

Base Information

• Chemical Name: 2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine
• CAS No.: 57616-63-4
• Molecular Formula: C₂₀H₂₁Cl₂N₃S
• Molecular Weight: 406.379
• DSSTox Substance ID: DTXSID70513612
• Mol file: 57616-63-4.mol

Synonyms:57616-63-4;SCHEMBL11649133;DTXSID70513612;XROXLEJDIVPQGY-UHFFFAOYSA-N;2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine;2-(1-methyl-2-dimethylaminoethylthio)-5-(2-chlorophenyl)-7-chloro-3H-1,4-benzodiazepine

Chemical Property of 2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine

Chemical Property:

• Boiling Point: 506.9±50.0 °C(Predicted)
• PKA: 8.67±0.28(Predicted)
• PSA: 53.26000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 4.42890
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 405.0833242
• Heavy Atom Count: 26
• Complexity: 537

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CN(C)C)SC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl

Technology Process of 2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine

There total 3 articles about 2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine 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:

aqueous potassium hydroxide + (2-chloropropyl)dimethylamine hydrochloride (4584-49-0) + 7-chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepine-2-thione (2894-71-5,49853-64-7) → {2-[7-chloro-5-(2-chloro-phenyl)-3H-benzo[e][1,4]diazepin-2-ylsulfanyl]-propyl}-dimethyl-amine (57616-63-4)

Guidance literature:

In tetrahydrofuran;

Reference yield:

(2-chloropropyl)dimethylamine hydrochloride (4584-49-0) + 7-chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepine-2-thione (2894-71-5,49853-64-7) → {2-[7-chloro-5-(2-chloro-phenyl)-3H-benzo[e][1,4]diazepin-2-ylsulfanyl]-propyl}-dimethyl-amine (57616-63-4)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; water; for 1.5h; Yield given; Ambient temperature;

DOI:10.1248/cpb.30.1141

Reference yield:

→ {2-[7-chloro-5-(2-chloro-phenyl)-3H-benzo[e][1,4]diazepin-2-ylsulfanyl]-propyl}-dimethyl-amine (57616-63-4)

Guidance literature:

entspr. Benzodiazepin-2-thion, /BRN= 605292/;

upstream raw materials:

(2-chloropropyl)dimethylamine hydrochloride

7-chloro-1,3-dihydro-5-(o-chlorophenyl)-2H-1,4-benzodiazepine-2-thione

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