Indatraline

Base Information

• Chemical Name: Indatraline
• CAS No.: 86939-10-8
• Molecular Formula: C₁₆H₁₅Cl₂N
• Molecular Weight: 292.208
• UNII: 4U40Y96J1Z
• DSSTox Substance ID: DTXSID4043981
• Nikkaji Number: J293.629A
• Wikipedia: Indatraline
• Wikidata: Q6015699
• NCI Thesaurus Code: C83797
• Pharos Ligand ID: J4JX3ZZBWXZA
• ChEMBL ID: CHEMBL341898
• Mol file: 86939-10-8.mol

Synonyms:indatraline

Chemical Property of Indatraline

Chemical Property:

• Vapor Pressure: 1.49E-06mmHg at 25°C
• Boiling Point: 398.3°Cat760mmHg
• Flash Point: 194.7°C
• PSA: 12.03000
• Density: 1.28g/cm³
• LogP: 5.98240
• Storage Temp.: Desiccate at RT
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 291.0581549
• Heavy Atom Count: 19
• Complexity: 309

Purity/Quality:

99% ^*data from raw suppliers

INDATRALINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
• Isomeric SMILES: CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl

Technology Process of Indatraline

There total 59 articles about Indatraline 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: 90.0%

benzyl ((1R,3S)-3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl)methylcarbamate (1422045-80-4) → indatraline (86939-10-8)

Guidance literature:

With hydrogen; In methanol; dichloromethane; at 20 ℃; for 6h;

DOI:10.1016/j.tet.2012.12.044

Reference yield: 82.0%

cis-3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-ol (80272-59-9) + methylamine (74-89-5) → Indatraline (86939-10-8)

Guidance literature:

cis-3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-ol; With methanesulfonyl chloride; triethylamine; In tetrahydrofuran; at -20 ℃; for 1h;

methylamine; In tetrahydrofuran; at -20 - 20 ℃;

DOI:10.1039/d0ob01773f

Reference yield: 77.0%

methylamine (74-89-5) + (1S,3S)-3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-ol → indatraline (86939-10-8)

Guidance literature:

(1S,3S)-3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-ol; With methanesulfonyl chloride; triethylamine; In tetrahydrofuran; at -20 ℃; for 1h; Inert atmosphere;

methylamine; In tetrahydrofuran; at -20 - 20 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.9b02130

upstream raw materials:

1-Chloro-3-(3,4-dichloro-phenyl)-indan

methylamine

3-(3',4'-dichlorophenyl)-indan-1-one

3-bromo-1H-inden-1-one

Refernces

• 1、 Schulz, G?ran,Kirschning, Andreas. "Metal free decarboxylative aminoxylation of carboxylic acids using a biphasic solvent system". . p. 273 - 278. Retrieved 2021/01/14.
• 2、 -. "Sertraline derivative and preparation method and application thereof". . . Retrieved 2021/04/14.