Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester

Base Information

• Chemical Name: Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester
• CAS No.: 155990-11-7
• Molecular Formula: C22H27N3O3S
• ChEMBL ID: CHEMBL121192
• Mol file: 155990-11-7.mol

Synonyms:CHEMBL121192;SW 68210;SW-68210;155990-11-7;Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester;SCHEMBL6556697;BDBM50471779

Chemical Property of Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 413.17731291
• Heavy Atom Count: 29
• Complexity: 557

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCN(CC)CCNC1=C2C(=C(C=C1)CNC(=O)OC)SC3=CC=CC=C3C2=O

Technology Process of Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester

There total 4 articles about Carbamic acid, ((1-((2-(diethylamino)ethyl)amino)-9-oxo-9H-thioxanthen-4-yl)methyl)-, methyl ester 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: 69.0%

methyl chloroformate (79-22-1) + 4-(aminomethyl)-1-[[2-(diethylamino)ethyl]amino]-thioxanthen-9-one (146537-05-5) → Methyl N-[[1-[[2-(diethylamino)ethyl]amino]-9-oxothioxanthen-4-yl]methyl]carbamate (155990-11-7)

Guidance literature:

With triethylamine; In dichloromethane; for 2.5h;

DOI:10.1021/jm9708083

Reference yield:

isopropylamine (75-31-0) + methyl chloroformate (79-22-1) + 4-(aminomethyl)-1-[[2-(diethylamino)ethyl]amino]-thioxanthen-9-one (146537-05-5) → Methyl N-[[1-[[2-(diethylamino)ethyl]amino]-9-oxothioxanthen-4-yl]methyl]carbamate (155990-11-7)

Guidance literature:

With triethylamine; In dichloromethane; chloroform;

Reference yield:

1-[[2-(diethylamino)-ethyl]amino]-9-oxo-thioxanthen-4-carboxaldehyde (3613-13-6) → Methyl N-[[1-[[2-(diethylamino)ethyl]amino]-9-oxothioxanthen-4-yl]methyl]carbamate (155990-11-7)

Guidance literature:

Multi-step reaction with 3 steps

1: HCOOH / 1 h / 160 °C

2: 2 N aq.HCl / Heating

3: 69 percent / Et₃N / CH₂Cl₂ / 2.5 h

With hydrogenchloride; formic acid; triethylamine; In dichloromethane;

DOI:10.1021/jm9708083

upstream raw materials:

methyl chloroformate

4-(aminomethyl)-1-[[2-(diethylamino)ethyl]amino]-thioxanthen-9-one

1-[[2-(diethylamino)-ethyl]amino]-9-oxo-thioxanthen-4-carboxaldehyde

N-[[1-[[2-(diethylamino)ethyl]amino]-9-oxothioxanthen-4-yl]methyl]formamide