1-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-4-methyl-9H-thioxanthen-9-one--hydrogen iodide (1/1)

Base Information

• Chemical Name: 1-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-4-methyl-9H-thioxanthen-9-one--hydrogen iodide (1/1)
• CAS No.: 80568-65-6
• Molecular Formula: C₂₀H₂₄N₂O₂S*HI
• Molecular Weight: 484.401
• ChEMBL ID: CHEMBL1973979
• DSSTox Substance ID: DTXSID10542481
• NSC Number: 317921
• Mol file: 80568-65-6.mol

Synonyms:80568-65-6;MLS002702959;CHEMBL1973979;DTXSID10542481;NSC317921;NSC-317921;1-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-4-methyl-9H-thioxanthen-9-one--hydrogen iodide (1/1)

Chemical Property of 1-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-4-methyl-9H-thioxanthen-9-one--hydrogen iodide (1/1)

Chemical Property:

• Vapor Pressure: 7.5E-13mmHg at 25°C
• Boiling Point: 553.3°Cat760mmHg
• Flash Point: 288.4°C
• Density: 1.246g/cm³
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 484.06815
• Heavy Atom Count: 26
• Complexity: 457

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=C(C2=O)C=C(C=C3)O.I

Technology Process of 1-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-4-methyl-9H-thioxanthen-9-one--hydrogen iodide (1/1)

There total 8 articles about 1-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-4-methyl-9H-thioxanthen-9-one--hydrogen iodide (1/1) 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:

2-Amino-5-methoxybenzoic acid (6705-03-9) → 1-(2-Diethylamino-ethylamino)-7-hydroxy-4-methyl-thioxanthen-9-one; hydriodide (80568-65-6)

Guidance literature:

Multi-step reaction with 3 steps

1: conc. H₂SO₄

2: pyridine / 20 h / Heating

3: 48percent HI / 20 h / Heating

With pyridine; sulfuric acid; hydrogen iodide;

DOI:10.1021/jm00345a006

Reference yield:

2-bromo-4-chloro-1-methyl-benzene (27139-97-5) → 1-(2-Diethylamino-ethylamino)-7-hydroxy-4-methyl-thioxanthen-9-one; hydriodide (80568-65-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 18.5 g / K₂CO₃, KI, Cu bronze / dimethylformamide / 18 h / Heating

2: 200 mg / conc. H₂SO₄ / 1.5 h / Heating

3: pyridine / 20 h / Heating

4: 48percent HI / 20 h / Heating

With pyridine; copper bronze; sulfuric acid; hydrogen iodide; potassium carbonate; potassium iodide; In N,N-dimethyl-formamide;

DOI:10.1021/jm00345a006

Reference yield:

5-methoxy-2-sulfanyl-benzoic acid (16807-37-7) → 1-(2-Diethylamino-ethylamino)-7-hydroxy-4-methyl-thioxanthen-9-one; hydriodide (80568-65-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 18.5 g / K₂CO₃, KI, Cu bronze / dimethylformamide / 18 h / Heating

2: 200 mg / conc. H₂SO₄ / 1.5 h / Heating

3: pyridine / 20 h / Heating

4: 48percent HI / 20 h / Heating

With pyridine; copper bronze; sulfuric acid; hydrogen iodide; potassium carbonate; potassium iodide; In N,N-dimethyl-formamide;

DOI:10.1021/jm00345a006

upstream raw materials:

((2-(diethylamino)ethyl)amino)-7-methoxy-4-methyl-9H-thioxanthen-9-one

para-chlorotoluene

2-bromo-4-chloro-1-methyl-benzene

5-methoxy-2-sulfanyl-benzoic acid

Refernces